Canonical Smiles : C1C(C(Oc1N2C=Nc3=C2N=Cnc3=O)Cop(=O)(O)Op(=O)(O)Op(=O)(O)O)O
Inchi Key : Ufjpaqslhagebl-Rrkcrqdmsa-N
IUPAC : [Hydroxy-[[(2R,3S,5R)-3-Hydroxy-5-(6-Oxo-1H-Purin-9-Yl)Oxolan-2-Yl]Methoxy]Phosphoryl] Phosphono Hydrogen Phosphate
Pubchem ID : 135398616
Smiles : O=c1[nH]cnc2c1ncn2C1CC(O)C(CO[PH](=O)(=O)O[PH](=O)(=O)O[PH](=O)(=O)O)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 491.98
Volume : 363.043
Density : 1.355
nHA : 17
nHD : 3
nRot : 8
nRing : 3
Max Ring : 9
nHet: 20
fChar : 0
nRig : 22
Flexibility : 0.364
Stereo Centers : 3
TPSA : 243.37
logS : -0.828
logP: -3.137
logD7.4 : -1.578
ABSORPTION
Caco-2 Permeability : -6.381
MDCK Permeability : 0.00000804474
Pgp-inhibitor : 0
Pgp-substrate : 0.017
HIA : 0.998
F20% : 0.999
F30% : 1
DISTRIBUTION
PPB : 0.15173
VD : 0.416
BBB Penetration : 0.802
Fu : 0.724465
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.239
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.026
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.941
CYP 2D6 inhibitor : 0.048
CYP 2D6 substrate : 0.039
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.001
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MEDICINAL CHEMISTRY
QED : 0.398
SAscore : 5.831
Fsp : 0.5
MCE-18 : 88.333
NPscore : 0.373
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.138
DILI : 0.951
AMES Toxicity : 0.063
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.964
Skin Sensitization : 0.56
Carcinogencity : 0.447
Eye Corrosion : 0.003
Eye Irritation : 0.03
Respiratory Toxicity : 0.776
Bioconcentration Factor : 0.464
IGC50 : 2.604
LC50FM : 4.183
LC50DM : 4.241
NR-AR : 0.006
NR-AR-LBD: 0.001
NR-AhR : 0
NR-Aromatase : 0
NR-ER : 0.025
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.002
SR-ARE : 0.001
SR-ATAD5 : 0.008
SR-HSE : 0
SR-MMP : 0.002
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.667
t1/2 : 0.874
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