Canonical Smiles : CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2
Inchi Key : JLNNQCUATONMIT-UHFFFAOYSA-N
IUPAC : [6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
Pubchem ID : 194391
Smiles : CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 287.12
Volume : 295.882
Density : 0.97
nHA : 5
nHD : 0
nRot : 6
nRing : 2
Max Ring : 6
nHet: 5
fChar : 0
nRig : 15
Flexibility : 0.4
Stereo Centers : 0
TPSA : 63.68
logS : -1.888
logP: 1.648
logD7.4 : 1.338
ABSORPTION
Caco-2 Permeability : -4.727
MDCK Permeability : 0.0000472839
Pgp-inhibitor : 0.894
Pgp-substrate : 0.002
HIA : 0.11
F20% : 0.362
F30% : 0.73
DISTRIBUTION
PPB : 0.389506
VD : 0.288
BBB Penetration : 0.999
Fu : 0.692624
METABOLISM
CYP 1A2 inhibitor : 0.199
CYP 1A2 substrate : 0.088
CYP 2C19 inhibitor : 0.592
CYP 2C19 substrate : 0.142
CYP 2C9 inhibitor : 0.345
CYP 2C9 substrate : 0.37
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.149
CYP 3A4 inhibitor : 0.173
CYP 3A4 substrate : 0.391
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MEDICINAL CHEMISTRY
QED : 0.792
SAscore : 2.558
Fsp : 0.312
MCE-18 : 26.286
NPscore : 0.243
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 : 0.01
H-HT : 0.372
DILI : 0.073
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.76
Skin Sensitization : 0.966
Carcinogencity : 0.244
Eye Corrosion : 0.016
Eye Irritation : 0.101
Respiratory Toxicity : 0.029
Bioconcentration Factor : 0.271
IGC50 : 2.125
LC50FM : 3.197
LC50DM : 4.149
NR-AR : 0.068
NR-AR-LBD: 0.017
NR-AhR : 0.029
NR-Aromatase : 0.013
NR-ER : 0.292
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.01
SR-ARE : 0.086
SR-ATAD5 : 0.004
SR-HSE : 0.016
SR-MMP : 0.012
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.85
t1/2 : 0.742
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