ADMET Predictor(TM) Output file  4/7/2022  5:42:22 PM
`
`Input File Name = 
`S:\AGO\PD_SolidDose\FormDev_NewProducts\Projects\Steptoe\Conformer3D_CID_9444 
`(1).sdf
`
`Default Hayduk‐Laudie diffusivity [cm^2/s x 10^5] model
`Default S+MDCK permeability [cm/s x 10^7] model
`Default S+Peff permeability [cm/s x 10^4] model
`Default Meylan solubility [mg/mL] model
`Default S+Sw solubility [mg/mL] model
`Default S+BBB permeability model
`Default S+PrUnbnd percent unbound model
`Default S+Vd volume of distribution [L/kg] model
`ADMET Risk rules from c:\program files\simulations plus, 
`inc\admet_predictor\Default.ro5
`pH for ionization descriptors = 7.4
`pH for pH‐sensitive models = 7.4
`
`PUBCHEM_COMPOUND_CID
`*molname
`PUBCHEM_CONFORMER_RMSD
`
`
`PUBCHEM_CONFORMER_DIVERSEORDER
`PUBCHEM_MMFF94_PARTIAL_CHARGES
`PUBCHEM_EFFECTIVE_ROTOR_COUNT
`PUBCHEM_PHARMACOPHORE_FEATURES
`PUBCHEM_HEAVY_ATOM_COUNT
`PUBCHEM_ATOM_DEF_STEREO_COUNT
`PUBCHEM_ATOM_UDEF_STEREO_COUNT
`PUBCHEM_BOND_DEF_STEREO_COUNT
`PUBCHEM_BOND_UDEF_STEREO_COUNT
`PUBCHEM_ISOTOPIC_ATOM_COUNT
`PUBCHEM_COMPONENT_COUNT PUBCHEM_CACTVS_TAUTO_COUNT
`PUBCHEM_CONFORMER_ID
`
`PUBCHEM_MMFF94_ENERGY
`PUBCHEM_FEATURE_SELFOVERLAP
`PUBCHEM_SHAPE_FINGERPRINT
`
`PUBCHEM_SHAPE_MULTIPOLES
`PUBCHEM_SHAPE_SELFOVERLAP
`Orig.Order
`PUBCHEM_SHAPE_VOLUME
`PUBCHEM_COORDINATE_TYPE MeltingPoint
`
`
`Outsider_of_S+logP
`S+logP
`Acid_Pred_pKa
`Base_Pred_pKa
`DiffCoef
`MlogP
`
`
`
`
`S+Peff
`Outsider_of_S+Peff
`S+Pavg
`Outsider_of_S+Pavg
`S+logD
`S+MDCK
`
`Outsider_of_S+MDCK
`S+Sw
`Outsider_of_S+Sw
`S+pH
`S+IS
`S+SF
`
`
`
`
`Outsider_of_S+BBB
`Outsider_of_S+PrUnbnd
`S+Sp
`S+BBB
`S+PrUnbnd
`
`
`
`
`Outsider_of_S+Vd
`TOX_MRTD
`Outsider_of_TOX_MRTD
`S+Vd
`TOX_ER_Filter
`Outsider_of_TOX_ER_Filter
`TOX_ER
`Outsider_of_TOX_ER
`TOX_FHM Outsider_of_TOX_FHM
`TOX_hERG
`Outsider_of_TOX_hERG
`TOX_BRM_Rat
`
`Outsider_of_TOX_BRM_Rat TOX_BRM_Mouse
`Outsider_of_TOX_BRM_Mouse
`S+HIVI‐ST
`
`
`
`SimHIA_1
`Outsider_of_S+HIVI‐ST
`S+HIVI‐TC
`Outsider_of_S+HIVI‐TC
`
`
`SimHIA_100
`SimHIA_1000
`SimHIA_10
`ADMET_Risk
`ADMET_Code
`Formula MWt
`MolVol
`VMcGowan
`N_Atoms N_Carbon
`N_Ntrgen
`
`
`
`
`
`
`N_Oxygen
`N_Phsphr
`N_Sulfur
`N_Fluorn
`N_Chlorn
`
`
`
`
`
`N_Bromin
`
`N_Iodine
`N_Halogen
`N_Nonorgn
`N_Metal N_Bonds
`N_FrRotB
`F_SgleB F_DbleB F_TpleB F_AromB F_AFRBWF
`N_Rings N_AromR
`
`
`
`
`
`N_Kekule
`N_AlipR N_Pisyms
`X0
`X1
`X2
`Kappa1
`Kappa2
`
`
`
`SsssCH
`SssssC
`Kappa3
`Wiener
`SssCH2
`SdCH2
`SdsCH
`SdssC
`SaaCH
`SsCH3
`
`
`
`
`
`
`SssssN
`SdsssN
`SsNH2
`SssNH
`SaasC
`SaadC
`StCH
`SddC
`StsC
`SaaaC
`
`
`
`
`
`SdssN
`SaaN
`SaaNH
`SsssN
`SdNH
`SaasN
`SddsN
`SaadN
`SaaaN
`SdsN
`
`
`
`
`
`
`
`
`SdsssP
`SdssPH
`StsN
`StdN
`SssO
`SsO‐
`SdO
`SaaO
`SsPH2
`SsOH
`
`
`
`
`
`
`SssPH
`SsssP
`SsssssP SddssS
`SsSH
`SssS
`SssssssS
`SdssS
`SsssS
`
`
`SHsSH
`SaaS
`SsF
`SsCl
`SsBr
`SsI
`SHsOH
`SHdNH
`SHssNH
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`SHsNH2
`
`
`StN
`
`SdS
`
`Azacitidine ADMET.TXT
`
`Apotex v. Cellgene - IPR2023-00512
`Petitioner Apotex Exhibit 1053-0001
`
`

`

`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`AlHdrxl_‐OH
`S_unknown
`SHtCH
`SHaaCH
`SHdsCH
`SHdCH2
`SHCH_321
`
`
`
`
`
`
`
`PriAmAli_‐NH2
`PriAmine_‐NH2
`Ether___‐O‐
`Carbonyl_C=O
`ArHdrxl_‐OH
`
`
`
`
`QuaAmine_>[N+]< ArNitrog_=N‐
`TerAmine_>N‐
`SecAmine_>NH
`PriAmAro_‐NH2
`
`
`
`
`Thiol___‐SH
`Isocynd_[N+]#[C‐]
`Nitrile_C#N
`Imine___=N‐
`
`
`
`
`Slfonium_>[S+]‐ Phsphine_>P‐
`HydxlAmn_>N‐O‐
`Sulfide_‐S‐
`ThioCrbl_C=S
`
`
`
`
`Hdrzone_=N‐N<
`Hdrzine_>N‐N<
`Azo_____‐N=N‐
`Nitroso_‐N=O
`Oxime___=N‐O‐
`
`
`
`
`
`Disulfde_‐S‐S‐
`Thioxime_=N‐S‐
`Sulfoxde_>S=O
`Diazo___‐[N+]#N ThioAmin_>N‐S‐
`
`
`
`
`Azoxy___‐N(=O)=N‐
`Ntrosam_>N‐N=O
`Nitro___‐NO2
`Nitrite_‐O‐N=O
`
`
`
`
`Phsporat_P(=O)O‐
`Azide___‐N=N#N
`Sulfone_>S(=O)=O
`Sulfinat_S(=O)O‐
`
`
`
`Triazo__‐N‐N‐N‐ Oxadiazo_‐N‐O‐N‐
`Thiadiaz_‐N‐S‐N‐
`Triazene_‐N=N‐N‐
`
`
`
`Sulfonat_‐SO3‐
`Sulfite_‐SO3<
`NNitro__>N‐NO2
`Sulfonmd_‐SO2‐N<
`Nitrate_‐O‐NO2
`
`
`
`
`PriSlfmd_‐SO2‐NH2
`Phsponat_‐PO3<
`SPhspnat_‐SPO2< Phspite_‐OPO2<
`
`
`
`
`Oxdzoxde_‐N(=O)ON‐
`NOHydxam_‐N(N=O)OH
`Sulfamid_>NSO2N<
`Tetrazo_‐NNNN‐
`
`
`
`Phspate_O=PO3<‐ PhspatS_O=PS(k)O(3‐k)<‐
`Sulfate_‐OSO3
`ThioSulf_‐SSO3
`
`
`
`
`SPhspat_S=PO3<‐ SPhspatS_S=PS(k)O(3‐k)<‐
`PhspatN_O=PN(n)O(3‐n)<<<
`
`
`SPhspatN_S=PN(n)O(3‐n)<<<
`PhsptSN_O=PS(k)N(n)O(3‐n‐k)<<
`
`
`SPhsptSN_S=PS(k)N(n)O(3‐n‐k)<<
`Diphspat_O=PO2‐O‐PO2=O
`
`
`Ester___C(=O)OC
`Triphspt_O=PO2‐O‐PO(=O)‐OPO2=O
`ArCbxyl_‐COOH
`AlCbxyl_‐COOH
`
`
`
`
`Amide___C(=O)N< Thioamd_C(=S)N< Amidine_C(=N‐)N<
`Isocyant_‐N=C=O
`
`
`
`
`Thiocynt_‐S‐C#N Isothcnt_‐N=C=S Urea____>NC(=O)N<
`Carbmte_>NC(=O)O<
`
`
`
`
`Guandne_>NC(=N‐)N<
`Imide___O=C(N‐)C=O
`Barbitur_C1C(=O)NC(=O)NC1=O
`
`
`
`M_CX
`M_UB
`M_ALK
`Unknown_
`M_NO
`M_PRX
`M_HB
`M_POL
`M_AMP
`
`
`
`
`
`
`
`
`
`M_QN
`M_NO2
`M_NCS
`M_BLM
`AlphaAA PrAlphAA
`AlphaAE PrAlphAE
`M_RNG
`
`
`
`
`
`
`
`Steroid H_AlAlco
`H_AlAmin
`H_ArAcid
`H_AlAcid
`H_Phenol
`
`
`
`
`
`H_AlPyri
`H_Azo
`H_Nitrle
`H_HCarb H_Nitro H_SO2
`H_FAlkan
`
`
`
`
`
`
`
`H_MultiN
`H_AmAcid
`RgGrav__3D
`RgGeom__3D
`RadMax__3D
`H_PAH
`
`
`
`
`
`Propr1__3D
`MIRxx___3D
`MIRyy___3D
`MIRzz___3D
`SM2xx___3D
`
`
`
`
`
`SM2zz___3D
`BoxX____3D
`BoxY____3D
`BoxZ____3D
`SM2yy___3D
`
`
`
`
`
`Propr2__3D
`Grav3___3D
`TotASA__3D
`PolASA__3D
`DStokes_3D
`
`
`
`
`
`SolvE___3D
`SolvEMt_3D
`PEoED___3D
`PEoEDIa_3D
`NpoASA__3D
`
`
`
`
`
`PEoEDIIa3D
`PEoEDIIb3D
`T_Rgrav T_Rgeom T_Radmax
`PEoEDIb_3D
`
`
`
`
`
`
`T_Grav3 FormalQ IHB
`PHB
`HBAo
`T_Dipole
`HBD
`HBA
`HBDo
`
`
`
`
`
`
`
`
`
`HBAn
`HBDoch
`HBAoch
`HBDnch
`HBAnch
`HBAsa___3D
`HBDn
`HBDch
`HBAch
`
`
`
`
`
`
`
`
`HBAwsa__3D
`PosASA__3D
`NegASA__3D
`Dipole__3D
`ABSQon
`ABSQ
`
`
`
`
`
`
`MinQ
`NPA_MinQ
`MaxQ
`NPA_ABSQ
`NPA_AQon
`NPA_MaxQ
`
`
`
`
`
`
`NPA_Q1
`NPA_Q4
`NPA_Q6
`EqualChi
`N_Electr
`NPA_Q2
`NPA_Q3
`NPA_Q5
`
`
`
`
`
`
`
`PolarizM
`N_IoAcAt
`N_IoBaAt
`AcidAtoms
`PolarizG
`
`
`
`
`
`BaseAtoms
`FCation FUnion
`FZwitter
`QAvgNeg QAvgPos F_NLP
`FAnion
`
`
`
`
`
`
`
`F_HBP
`
`23 1 ‐0.56 10 0.28 
`1 12 13 7 5 14 10 2 6 11 4 9 8 3
`0.6
`9444
`9444
`
`
`
`
`11 0.28 12 0.28 13 0.58 14 0.28 15 0.84 16 0.45 17 0.71 2 ‐0.68 24 0.4 25 0.4 26 
`0.06 27 0.4 28 0.4 29 0.4 3 ‐0.68 4 ‐0.68 5 ‐0.57 6 ‐0.42 7 ‐0.66 8 ‐0.66 9 ‐0.85
` 3
`12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 
`1 4 donor 1 5 acceptor 1 7 donor 1 9 donor 5 1 10 11 12 13 rings 6 6 7 8 15 16 17 
`rings
`17
`4
`0
`0
`0
`0
`1
`3
`1.#INF
`
`
`
`
`
`
`
`
`
`
`50.9521 60.962
`10608611 8 18411694409049253760 11132069 177 18412541020444494778 
`
`
`12138202 97 18115012001220561597 12500047 106 18337105674893126407 12932764 1 
`17967523554309708816 12969540 114 17969481746681867365 13024252 1 
`16008756779798805865 14115302 16 183371210766
`300.58 6.14 2.47 0.84 3.95 0.5 0.04
`
`635.496 168.2
`1.55 0.49 ‐1.36 0.1 ‐0.24 ‐0.17 0.57
`2 5 10
`0.0
`1
`
`
`
`
`
`
`
`Azacitidine ADMET.TXT
`
`Apotex v. Cellgene - IPR2023-00512
`Petitioner Apotex Exhibit 1053-0002
`
`

`

`‐2.09
`0
`‐2.09
`‐1.1
` 3.14;‐1.95;‐3.60;‐7.33 1.01
`
`
`
`
`7.96
`0
`1.44E+01
`0.51
`0
`59.56
`0
`
`
`
`
`
`
`
`0
`75.39
`1
`Low
`1.21E+01
`1.44E+01
`
`
`
`
`
`
`1
`0.0001
`0
`More_than_3.16
`Nontoxic
`0
`
`
`
`
`
`
`0
`3.8
`22.57
`957.72
`3.51
`1
`0
`1
`
`
`
`
`
`
`
`C8H12N4O5
`3.0
`LP_Pr_Hd_
`
`
`
`
`
`0
`0
`243.5
`17
`8
`4
`5
`0
`
`
`
`
`
`
`0.06
`0.00
`18
`0.61
`0
`0
`0
`2
`
`
`
`
`
`7.35
`13.43
`12.58
`1
`1
`5
`1
`8.04
`
`
`
`
`
`0.0
`1.0605
`0.0
`‐0.4729 ‐4.735
`0.0
`0.0
`0.0
`
`
`
`
`
`0.0
`0.0
`5.2133
`0.0
`0.0
`0.0
`0.0
`0.0
`
`
`
`
`
`
`0.0
`0.0
`0.9027
`0.0
`6.9566
`0.0
`0.0
`0.0
`
`
`
`
`
`
`0.0
`0.0
`0.0
`5.134
`0.0
`11.4709 0.0
`0.0
`
`
`
`
`
`
`
`0.0
`0.0
`0.0
`0.0
`0.0
`0.0
`0.0
`0.0
`
`
`
`
`
`
`
`0.0
`0.0
`7.9055
`1.7543
`0.0
`5.978
`0.0
`0.0
`
`
`
`
`
`1
`0
`3
`0
`0
`1
`1
`0
`
`
`
`
`
`
`
`
`0
`0
`0
`0
`0
`0
`0
`0
`
`
`
`
`
`
`
`
`0
`0
`0
`0
`0
`0
`0
`0
`
`
`
`
`
`
`
`
`0
`0
`0
`0
`0
`0
`0
`0
`
`
`
`
`
`
`
`
`0
`0
`0
`0
`0
`0
`0
`0
`
`
`
`
`
`
`
`
`0
`0
`0
`0
`0
`0
`0
`0
`
`
`
`
`
`
`
`
`0
`0
`0
`0
`0
`0
`0
`0
`
`
`
`
`
`
`
`
`9
`8
`8.00
`0
`0
`0
`0
`0
`
`
`
`
`
`
`
`0
`0
`0.00
`0.00
`0
`1
`0
`0.00
`
`
`
`
`
`0
`0
`0
`0
`0
`0
`0
`0
`
`
`
`
`
`
`
`
`2.84E+00
`2.89E+00
`0
`0
`0
`0
`0
`
`
`
`
`
`
`1.54E‐01
`3.37E+00
`4.81E‐01
`3.64E‐01
`
`
`
`
`5.42E+00
`2.71E‐01
`6.92E‐01
`2.11E+00
`
`
`
`
`3.79E+02
`6.92E‐01
`3.60E‐01
`1.34E+01
`
`
`
`
`
`6
`16
`‐2.20E+01
`1.72E+02
`1.84E+01
`
`
`
`1.73E+00
`4.80E+00
`2.89E+00
`2.82E+00
`
`
`
`
`3
`1
`0
`8
`5
`0
`4
`3
`
`
`
`
`
`
`
`‐1.36E+02
`1.41
`0.8
`2.07E+02
`‐3.09
`‐1.87
`
`
`
`
`0.24
`‐0.08
`0.47
`2.07E+02
`1.86E+00
`0.47
`
`
`
`
`
`0.06
`5.63
`‐2.75
`‐1.67
`‐0.38
`‐0.8
`2.5
`0.85
`
`
`
`
`
`
`21.33
`9(‐NH2)6(‐Naa)7(aNa)8(aNa)
`0
`4
`None
`
`
`
`
`
`0.0
`0.0
`0.0001
`0.9999
`0.7647
`0.2941
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`
`0
`0.14
`
`1.44E+01
`
`0
`0.67
`
`
`2429.43 1
`
`
`0
`4.11
`
`
`244.21
`189.
`
`
`0
`0
`0
`
`
`2
`0.33
`0.29
`
`
`496
`5.33
`2.56
`
`
`‐0.1963 ‐0.7571 0.0
`
`
`0.0
`0.0
`0.0
`
`
`0.0
`28.0899
`
`
`0.0
`0.0
`
`
`0.0
`0.0
`
`
`1.6434
`0.0
`
`
`0
`0
`
`
`0
`0
`
`
`0
`0
`
`
`0
`0
`
`
`0
`0
`
`
`0
`0
`
`
`0
`0
`
`
`4
`0
`
`
`0
`0
`
`
`0
`0
`
`
`4.75E+00
`
`3.73E‐02
`
`7.96E+00
`
`2.07E+02
`
`10
`2
`
`1.50E+01
`
`‐4.95
`2.2
`
`1.72E+02
`
`5.42
`10.96
`
`
`128
`21.97
`
`
`0.0
`0.0001
`
`
`
`0.0
`0.0
`0
`1
`0
`0
`0
`0
`0
`1
`2
`0
`0
`
`
`
`
`
`4
`0
`
`0.8
`
`Azacitidine ADMET.TXT
`
`Apotex v. Cellgene - IPR2023-00512
`Petitioner Apotex Exhibit 1053-0003
`
`