Canonical Smiles : Coc1=Cc(=Cc(=C1Oc)Oc)C=Cc(=O)N2Ccc=Cc2=O
Inchi Key : Vabyuuznavqnpg-Bqyqjahwsa-N
IUPAC : 1-[(E)-3-(3,4,5-Trimethoxyphenyl)Prop-2-Enoyl]-2,3-Dihydropyridin-6-One
Pubchem ID : 637858
Smiles : COc1cc(C=CC(=O)N2CC=CCC2=O)cc(OC)c1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 317.13
Volume : 321.968
Density : 0.985
nHA : 6
nHD : 0
nRot : 6
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 15
Flexibility : 0.4
Stereo Centers : 0
TPSA : 65.07
logS : -2.873
logP: 2.32
logD7.4 : 1.557
ABSORPTION
Caco-2 Permeability : -4.581
MDCK Permeability : 0.0000151496
Pgp-inhibitor : 0.864
Pgp-substrate : 0.001
HIA : 0.076
F20% : 0.075
F30% : 0.975
DISTRIBUTION
PPB : 0.727538
VD : 0.496
BBB Penetration : 0.989
Fu : 0.179262
METABOLISM
CYP 1A2 inhibitor : 0.698
CYP 1A2 substrate : 0.962
CYP 2C19 inhibitor : 0.197
CYP 2C19 substrate : 0.846
CYP 2C9 inhibitor : 0.132
CYP 2C9 substrate : 0.787
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.444
CYP 3A4 inhibitor : 0.083
CYP 3A4 substrate : 0.445
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MEDICINAL CHEMISTRY
QED : 0.614
SAscore : 2.654
Fsp : 0.294
MCE-18 : 28.364
NPscore : 0.398
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.05
H-HT : 0.373
DILI : 0.066
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.188
Skin Sensitization : 0.948
Carcinogencity : 0.791
Eye Corrosion : 0.005
Eye Irritation : 0.093
Respiratory Toxicity : 0.076
Bioconcentration Factor : 0.697
IGC50 : 1.974
LC50FM : 2.924
LC50DM : 3.748
NR-AR : 0.159
NR-AR-LBD: 0.173
NR-AhR : 0.387
NR-Aromatase : 0.613
NR-ER : 0.059
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.065
SR-ARE : 0.611
SR-ATAD5 : 0.565
SR-HSE : 0.432
SR-MMP : 0.222
SR-p53 : 0.784
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.28
t1/2 : 0.862
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