Canonical Smiles : C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Inchi Key : NCMVOABPESMRCP-SHYZEUOFSA-N
IUPAC : [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Pubchem ID : 13945
Smiles : C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 307.06
Volume : 253.547
Density : 1.211
nHA : 10
nHD : 4
nRot : 4
nRing : 2
Max Ring : 6
nHet: 11
fChar : 0
nRig : 15
Flexibility : 0.267
Stereo Centers : 3
TPSA : 154.7
logS : -0.556
logP: -3.032
logD7.4 : -1.847
ABSORPTION
Caco-2 Permeability : -6.194
MDCK Permeability : 0.00127405
Pgp-inhibitor : 0
Pgp-substrate : 0.02
HIA : 0.966
F20% : 0.983
F30% : 0.99
DISTRIBUTION
PPB : 0.0778749
VD : 0.471
BBB Penetration : 0.82
Fu : 0.848494
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.214
CYP 2C19 inhibitor : 0.105
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.539
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.144
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.02
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MEDICINAL CHEMISTRY
QED : 0.498
SAscore : 5.161
Fsp : 0.556
MCE-18 : 53.571
NPscore : 0.778
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 : 0.018
H-HT : 0.841
DILI : 0.915
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.921
Skin Sensitization : 0.244
Carcinogencity : 0.081
Eye Corrosion : 0.003
Eye Irritation : 0.019
Respiratory Toxicity : 0.139
Bioconcentration Factor : 0.168
IGC50 : 1.648
LC50FM : 3.347
LC50DM : 4.596
NR-AR : 0.015
NR-AR-LBD: 0.002
NR-AhR : 0.001
NR-Aromatase : 0.001
NR-ER : 0.041
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.002
SR-ARE : 0.009
SR-ATAD5 : 0.011
SR-HSE : 0.002
SR-MMP : 0.003
SR-p53 : 0.01
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 : 0
EXCRETION
CL : 1.681
t1/2 : 0.863
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