Canonical Smiles : C1=NC2=NC=NC(=C2N1)N
Inchi Key : GFFGJBXGBJISGV-UHFFFAOYSA-N
IUPAC : 7H-purin-6-amine
Pubchem ID : 190
Smiles : N=c1[nH]cnc2[nH]cnc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 135.05
Volume : 122.361
Density : 1.104
nHA : 5
nHD : 3
nRot : 0
nRing : 2
Max Ring : 9
nHet: 5
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 0
TPSA : 81.21
logS : -2.458
logP: -1.686
logD7.4 : -0.633
ABSORPTION
Caco-2 Permeability : -5.072
MDCK Permeability : 0.00000428831
Pgp-inhibitor : 0
Pgp-substrate : 0.993
HIA : 0.024
F20% : 0.828
F30% : 0.379
DISTRIBUTION
PPB : 0.114265
VD : 1.006
BBB Penetration : 0.288
Fu : 0.796808
METABOLISM
CYP 1A2 inhibitor : 0.13
CYP 1A2 substrate : 0.536
CYP 2C19 inhibitor : 0.16
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.347
CYP 2D6 inhibitor : 0.395
CYP 2D6 substrate : 0.077
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.224
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MEDICINAL CHEMISTRY
QED : 0.466
SAscore : 3.725
Fsp : 0
MCE-18 : 9
NPscore : -0.192
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.937
DILI : 0.973
AMES Toxicity : 0.346
Rat Oral Acute Toxicity : 0.983
FDAMDD : 0.061
Skin Sensitization : 0.928
Carcinogencity : 0.032
Eye Corrosion : 0.021
Eye Irritation : 0.976
Respiratory Toxicity : 0.979
Bioconcentration Factor : 0.049
IGC50 : 2.151
LC50FM : 2.868
LC50DM : 4.161
NR-AR : 0.003
NR-AR-LBD: 0.002
NR-AhR : 0.913
NR-Aromatase : 0.923
NR-ER : 0.075
NR-ER-LBD : 0.319
NR-PPAR-gamma : 0.054
SR-ARE : 0.67
SR-ATAD5 : 0.469
SR-HSE : 0.076
SR-MMP : 0.145
SR-p53 : 0.92
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 : 0
EXCRETION
CL : 7.729
t1/2 : 0.925
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