Canonical Smiles : C1=Nc2=C(C(=O)N1)N=Cn2C3C(C(C(O3)Co)O)O
Inchi Key : Ugqmrvrmyyaskq-Kqynxxcusa-N
IUPAC : 9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]-1H-Purin-6-One
Pubchem ID : 135398641
Smiles : O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 268.08
Volume : 233.239
Density : 1.149
nHA : 9
nHD : 4
nRot : 2
nRing : 3
Max Ring : 9
nHet: 9
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 4
TPSA : 133.49
logS : -1.768
logP: -1.819
logD7.4 : -0.819
ABSORPTION
Caco-2 Permeability : -5.916
MDCK Permeability : 0.00000762233
Pgp-inhibitor : 0
Pgp-substrate : 0.955
HIA : 0.962
F20% : 0.27
F30% : 0.266
DISTRIBUTION
PPB : 0.166299
VD : 0.64
BBB Penetration : 0.804
Fu : 0.816805
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.674
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.808
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.059
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.019
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MEDICINAL CHEMISTRY
QED : 0.482
SAscore : 3.748
Fsp : 0.5
MCE-18 : 60.067
NPscore : 1.188
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 : 0.279
DILI : 0.977
AMES Toxicity : 0.084
Rat Oral Acute Toxicity : 0.346
FDAMDD : 0.015
Skin Sensitization : 0.059
Carcinogencity : 0.098
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.324
Bioconcentration Factor : 0.195
IGC50 : 1.653
LC50FM : 1.833
LC50DM : 2.484
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.818
NR-ER : 0.099
NR-ER-LBD : 0.111
NR-PPAR-gamma : 0.007
SR-ARE : 0.083
SR-ATAD5 : 0.019
SR-HSE : 0.017
SR-MMP : 0.014
SR-p53 : 0.642
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 : 6.873
t1/2 : 0.858
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