Canonical Smiles : Cc1=Cnc(=O)Nc1=O
Inchi Key : Rwqnbrdokxibiv-Uhfffaoysa-N
IUPAC : 5-Methyl-1H-Pyrimidine-2,4-Dione
Pubchem ID : 1135
Smiles : Cc1c[nH]c(=O)[nH]c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 126.04
Volume : 118.145
Density : 1.067
nHA : 4
nHD : 2
nRot : 0
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 0
TPSA : 65.72
logS : -1.486
logP: -0.417
logD7.4 : -0.05
ABSORPTION
Caco-2 Permeability : -5.064
MDCK Permeability : 0.0000130865
Pgp-inhibitor : 0
Pgp-substrate : 0.178
HIA : 0.968
F20% : 0.01
F30% : 0.845
DISTRIBUTION
PPB : 0.126674
VD : 0.425
BBB Penetration : 0.051
Fu : 0.784191
METABOLISM
CYP 1A2 inhibitor : 0.046
CYP 1A2 substrate : 0.973
CYP 2C19 inhibitor : 0.083
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.156
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.046
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.243
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MEDICINAL CHEMISTRY
QED : 0.486
SAscore : 2.471
Fsp : 0.2
MCE-18 : 6
NPscore : -0.398
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.696
DILI : 0.97
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.117
FDAMDD : 0.015
Skin Sensitization : 0.301
Carcinogencity : 0.132
Eye Corrosion : 0.008
Eye Irritation : 0.971
Respiratory Toxicity : 0.017
Bioconcentration Factor : 0.169
IGC50 : 1.699
LC50FM : 2.795
LC50DM : 3.617
NR-AR : 0.016
NR-AR-LBD: 0.001
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.076
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.002
SR-ARE : 0.012
SR-ATAD5 : 0.068
SR-HSE : 0.005
SR-MMP : 0.006
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 : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.909
t1/2 : 0.945
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