Canonical Smiles : CC1=C(NC(=O)NC1C2=CC=CC=C2OC)C(=O)OC
Inchi Key : MVRIXXDDAROARJ-UHFFFAOYSA-N
IUPAC : methyl 4-(2-methoxyphenyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
Pubchem ID : 3103538
Smiles : CC1=C(NC(=O)NC1C2=CC=CC=C2OC)C(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 276.11
Volume : 274.923
Density : 1.004
nHA : 6
nHD : 2
nRot : 4
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 13
Flexibility : 0.308
Stereo Centers : 1
TPSA : 84.44
logS : -3.143
logP: 1.069
logD7.4 : 1.449
ABSORPTION
Caco-2 Permeability : -4.814
MDCK Permeability : 0.0000149543
Pgp-inhibitor : 0.001
Pgp-substrate : 0.009
HIA : 0.042
F20% : 0.017
F30% : 0.079
DISTRIBUTION
PPB : 0.871321
VD : 1.096
BBB Penetration : 0.223
Fu : 0.129336
METABOLISM
CYP 1A2 inhibitor : 0.169
CYP 1A2 substrate : 0.895
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.268
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.186
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.152
CYP 3A4 inhibitor : 0.086
CYP 3A4 substrate : 0.563
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MEDICINAL CHEMISTRY
QED : 0.824
SAscore : 3.243
Fsp : 0.286
MCE-18 : 26
NPscore : 0.05
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.376
DILI : 0.964
AMES Toxicity : 0.151
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.057
Skin Sensitization : 0.081
Carcinogencity : 0.061
Eye Corrosion : 0.003
Eye Irritation : 0.036
Respiratory Toxicity : 0.171
Bioconcentration Factor : 0.581
IGC50 : 1.53
LC50FM : 3.479
LC50DM : 4.514
NR-AR : 0.035
NR-AR-LBD: 0.033
NR-AhR : 0.19
NR-Aromatase : 0.291
NR-ER : 0.117
NR-ER-LBD : 0.056
NR-PPAR-gamma : 0.009
SR-ARE : 0.117
SR-ATAD5 : 0.015
SR-HSE : 0.007
SR-MMP : 0.207
SR-p53 : 0.613
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.407
t1/2 : 0.86
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