Canonical Smiles : CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)CO
Inchi Key : GOSWTRUMMSCNCW-BAJUWZQUSA-N
IUPAC : (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(Z)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
Pubchem ID : 13935024
Smiles : CC(=CCN=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 351.15
Volume : 328.08
Density : 1.07
nHA : 10
nHD : 5
nRot : 5
nRing : 3
Max Ring : 9
nHet: 10
fChar : 0
nRig : 17
Flexibility : 0.294
Stereo Centers : 4
TPSA : 149.01
logS : -2.44
logP: -0.501
logD7.4 : -0.16
ABSORPTION
Caco-2 Permeability : -5.453
MDCK Permeability : 0.0000061925
Pgp-inhibitor : 0
Pgp-substrate : 0.981
HIA : 0.97
F20% : 0.648
F30% : 0.055
DISTRIBUTION
PPB : 0.252262
VD : 0.753
BBB Penetration : 0.675
Fu : 0.744197
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.113
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.306
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.04
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.07
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MEDICINAL CHEMISTRY
QED : 0.399
SAscore : 4.554
Fsp : 0.533
MCE-18 : 60.261
NPscore : 1.58
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 : 0.024
H-HT : 0.499
DILI : 0.968
AMES Toxicity : 0.048
Rat Oral Acute Toxicity : 0.701
FDAMDD : 0.046
Skin Sensitization : 0.094
Carcinogencity : 0.061
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.965
Bioconcentration Factor : 0.129
IGC50 : 1.334
LC50FM : 2.367
LC50DM : 3.594
NR-AR : 0.009
NR-AR-LBD: 0.002
NR-AhR : 0.049
NR-Aromatase : 0.894
NR-ER : 0.099
NR-ER-LBD : 0.047
NR-PPAR-gamma : 0.015
SR-ARE : 0.283
SR-ATAD5 : 0.021
SR-HSE : 0.043
SR-MMP : 0.03
SR-p53 : 0.476
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.757
t1/2 : 0.88
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