Canonical Smiles : C1=CNC(=O)NC1=O
Inchi Key : ISAKRJDGNUQOIC-UHFFFAOYSA-N
IUPAC : 1H-pyrimidine-2,4-dione
Pubchem ID : 1174
Smiles : C1=CNC(=O)NC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 112.03
Volume : 100.849
Density : 1.111
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 : -1.218
logP: -1.268
logD7.4 : -0.666
ABSORPTION
Caco-2 Permeability : -5.55
MDCK Permeability : 0.0000135753
Pgp-inhibitor : 0
Pgp-substrate : 0.009
HIA : 0.981
F20% : 0.006
F30% : 0.739
DISTRIBUTION
PPB : 0.0698108
VD : 0.548
BBB Penetration : 0.084
Fu : 0.881708
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.975
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.174
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.052
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.151
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MEDICINAL CHEMISTRY
QED : 0.455
SAscore : 2.763
Fsp : 0
MCE-18 : 5
NPscore : 0.035
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 : 0.013
H-HT : 0.204
DILI : 0.974
AMES Toxicity : 0.071
Rat Oral Acute Toxicity : 0.069
FDAMDD : 0.013
Skin Sensitization : 0.517
Carcinogencity : 0.673
Eye Corrosion : 0.008
Eye Irritation : 0.898
Respiratory Toxicity : 0.054
Bioconcentration Factor : 0.188
IGC50 : 1.488
LC50FM : 2.48
LC50DM : 3.206
NR-AR : 0.022
NR-AR-LBD: 0.001
NR-AhR : 0.009
NR-Aromatase : 0.003
NR-ER : 0.07
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.002
SR-ARE : 0.015
SR-ATAD5 : 0.093
SR-HSE : 0.009
SR-MMP : 0.006
SR-p53 : 0.063
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 : 7.113
t1/2 : 0.917
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