Canonical Smiles : C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Inchi Key : OIRDTQYFTABQOQ-KQYNXXCUSA-N
IUPAC : (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Pubchem ID : 60961
Smiles : N=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 267.1
Volume : 235.446
Density : 1.134
nHA : 9
nHD : 5
nRot : 2
nRing : 3
Max Ring : 9
nHet: 9
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 4
TPSA : 140.27
logS : -1.714
logP: -2.28
logD7.4 : -0.914
ABSORPTION
Caco-2 Permeability : -5.693
MDCK Permeability : 0.000016082
Pgp-inhibitor : 0.001
Pgp-substrate : 0.963
HIA : 0.993
F20% : 0.757
F30% : 0.64
DISTRIBUTION
PPB : 0.132528
VD : 1.134
BBB Penetration : 0.746
Fu : 0.773234
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.232
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.422
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.077
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.034
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MEDICINAL CHEMISTRY
QED : 0.42
SAscore : 4.159
Fsp : 0.5
MCE-18 : 60.067
NPscore : 1.259
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 : 0.02
H-HT : 0.762
DILI : 0.975
AMES Toxicity : 0.13
Rat Oral Acute Toxicity : 0.658
FDAMDD : 0.023
Skin Sensitization : 0.096
Carcinogencity : 0.096
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.961
Bioconcentration Factor : 0.149
IGC50 : 1.492
LC50FM : 2.256
LC50DM : 2.794
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.27
NR-Aromatase : 0.919
NR-ER : 0.113
NR-ER-LBD : 0.119
NR-PPAR-gamma : 0.032
SR-ARE : 0.408
SR-ATAD5 : 0.053
SR-HSE : 0.053
SR-MMP : 0.04
SR-p53 : 0.912
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.596
t1/2 : 0.852
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