Canonical Smiles : C1C(C(C(C1N2C=NC3=C2N=CNC3=O)O)O)CO
Inchi Key : WJJOLBUDGLOYDT-UHFFFAOYSA-N
IUPAC : 9-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
Pubchem ID : 135464871
Smiles : O=c1[nH]cnc2c1ncn2C1CC(CO)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 266.1
Volume : 241.745
Density : 1.101
nHA : 8
nHD : 4
nRot : 2
nRing : 3
Max Ring : 9
nHet: 8
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 4
TPSA : 124.26
logS : -1.57
logP: -1.784
logD7.4 : -0.674
ABSORPTION
Caco-2 Permeability : -5.706
MDCK Permeability : 0.0000051842
Pgp-inhibitor : 0
Pgp-substrate : 0.96
HIA : 0.932
F20% : 0.046
F30% : 0.028
DISTRIBUTION
PPB : 0.161437
VD : 0.642
BBB Penetration : 0.869
Fu : 0.765927
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.832
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.101
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.893
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.063
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.048
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MEDICINAL CHEMISTRY
QED : 0.518
SAscore : 3.962
Fsp : 0.545
MCE-18 : 61
NPscore : 1.013
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.625
DILI : 0.977
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.272
FDAMDD : 0.465
Skin Sensitization : 0.065
Carcinogencity : 0.099
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.223
Bioconcentration Factor : 0.174
IGC50 : 1.364
LC50FM : 2.183
LC50DM : 2.679
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.217
NR-ER : 0.176
NR-ER-LBD : 0.421
NR-PPAR-gamma : 0.003
SR-ARE : 0.075
SR-ATAD5 : 0.012
SR-HSE : 0.034
SR-MMP : 0.019
SR-p53 : 0.111
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.911
t1/2 : 0.827
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