Canonical Smiles : CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Inchi Key : IQFYYKKMVGJFEH-XLPZGREQSA-N
IUPAC : 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Pubchem ID : 5789
Smiles : CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 242.09
Volume : 222.439
Density : 1.088
nHA : 7
nHD : 3
nRot : 2
nRing : 2
Max Ring : 6
nHet: 7
fChar : 0
nRig : 13
Flexibility : 0.154
Stereo Centers : 3
TPSA : 104.55
logS : -0.83
logP: -1.108
logD7.4 : -0.861
ABSORPTION
Caco-2 Permeability : -5.596
MDCK Permeability : 0.000694817
Pgp-inhibitor : 0
Pgp-substrate : 0.026
HIA : 0.677
F20% : 0.021
F30% : 0.071
DISTRIBUTION
PPB : 0.111465
VD : 0.424
BBB Penetration : 0.685
Fu : 0.787436
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.504
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.413
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.126
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.106
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MEDICINAL CHEMISTRY
QED : 0.584
SAscore : 3.376
Fsp : 0.6
MCE-18 : 45.5
NPscore : 1.038
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 : 0.007
H-HT : 0.803
DILI : 0.981
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.027
Skin Sensitization : 0.049
Carcinogencity : 0.027
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.009
Bioconcentration Factor : 0.297
IGC50 : 1.3
LC50FM : 1.982
LC50DM : 3.43
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.005
NR-ER : 0.128
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.003
SR-ARE : 0.05
SR-ATAD5 : 0.013
SR-HSE : 0.004
SR-MMP : 0.005
SR-p53 : 0.66
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 : 8.372
t1/2 : 0.858
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