Canonical Smiles : C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=CN(C2=O)N
Inchi Key : AXUQOWQSVKIYLN-KQYNXXCUSA-N
IUPAC : 1-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
Pubchem ID : 21791820
Smiles : Nn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 283.09
Volume : 244.236
Density : 1.159
nHA : 10
nHD : 5
nRot : 2
nRing : 3
Max Ring : 9
nHet: 10
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 4
TPSA : 148.65
logS : -1.998
logP: -1.554
logD7.4 : -0.93
ABSORPTION
Caco-2 Permeability : -6.134
MDCK Permeability : 0.000036728
Pgp-inhibitor : 0.001
Pgp-substrate : 0.526
HIA : 0.977
F20% : 0.063
F30% : 0.031
DISTRIBUTION
PPB : 0.268923
VD : 0.617
BBB Penetration : 0.552
Fu : 0.765358
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.144
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.492
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.075
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.014
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MEDICINAL CHEMISTRY
QED : 0.424
SAscore : 3.88
Fsp : 0.5
MCE-18 : 63.6
NPscore : 1.015
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 : 0.019
H-HT : 0.471
DILI : 0.981
AMES Toxicity : 0.847
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.006
Skin Sensitization : 0.036
Carcinogencity : 0.698
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.127
Bioconcentration Factor : 0.357
IGC50 : 2.539
LC50FM : 2.448
LC50DM : 2.173
NR-AR : 0.006
NR-AR-LBD: 0.002
NR-AhR : 0.016
NR-Aromatase : 0.055
NR-ER : 0.142
NR-ER-LBD : 0.051
NR-PPAR-gamma : 0.006
SR-ARE : 0.078
SR-ATAD5 : 0.01
SR-HSE : 0.007
SR-MMP : 0.01
SR-p53 : 0.28
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 7
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.998
t1/2 : 0.764
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