Canonical Smiles : C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Inchi Key : DRTQHJPVMGBUCF-XVFCMESISA-N
IUPAC : 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Pubchem ID : 6029
Smiles : O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 244.07
Volume : 213.933
Density : 1.141
nHA : 8
nHD : 4
nRot : 2
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 13
Flexibility : 0.154
Stereo Centers : 4
TPSA : 124.78
logS : -0.933
logP: -1.968
logD7.4 : -1.595
ABSORPTION
Caco-2 Permeability : -6.001
MDCK Permeability : 0.00186046
Pgp-inhibitor : 0
Pgp-substrate : 0.015
HIA : 0.944
F20% : 0.431
F30% : 0.944
DISTRIBUTION
PPB : 0.12732
VD : 0.308
BBB Penetration : 0.844
Fu : 0.776439
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.102
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.092
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.101
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.02
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MEDICINAL CHEMISTRY
QED : 0.444
SAscore : 3.484
Fsp : 0.556
MCE-18 : 46.429
NPscore : 1.49
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 : 0.005
H-HT : 0.384
DILI : 0.983
AMES Toxicity : 0.039
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.005
Skin Sensitization : 0.035
Carcinogencity : 0.028
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.023
Bioconcentration Factor : 0.311
IGC50 : 1.181
LC50FM : 1.696
LC50DM : 3.052
NR-AR : 0.009
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.006
NR-ER : 0.147
NR-ER-LBD : 0.044
NR-PPAR-gamma : 0.003
SR-ARE : 0.034
SR-ATAD5 : 0.019
SR-HSE : 0.005
SR-MMP : 0.007
SR-p53 : 0.816
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 : 5.065
t1/2 : 0.8
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