Canonical Smiles : C1=CC=C2C(=C1)C=CC(=O)N2
Inchi Key : LISFMEBWQUVKPJ-UHFFFAOYSA-N
IUPAC : 1H-quinolin-2-one
Pubchem ID : 6038
Smiles : C1=CC=C2C(=C1)C=CC(=O)N2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 145.05
Volume : 153.712
Density : 0.944
nHA : 2
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 32.86
logS : -2.399
logP: 1.535
logD7.4 : 1.301
ABSORPTION
Caco-2 Permeability : -4.553
MDCK Permeability : 0.0000200788
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.008
F20% : 0.107
F30% : 0.336
DISTRIBUTION
PPB : 0.720147
VD : 0.651
BBB Penetration : 0.554
Fu : 0.16023
METABOLISM
CYP 1A2 inhibitor : 0.863
CYP 1A2 substrate : 0.865
CYP 2C19 inhibitor : 0.335
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.047
CYP 2C9 substrate : 0.495
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.587
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.208
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MEDICINAL CHEMISTRY
QED : 0.599
SAscore : 1.665
Fsp : 0
MCE-18 : 9
NPscore : -0.436
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 : 0.027
H-HT : 0.189
DILI : 0.949
AMES Toxicity : 0.638
Rat Oral Acute Toxicity : 0.543
FDAMDD : 0.127
Skin Sensitization : 0.745
Carcinogencity : 0.804
Eye Corrosion : 0.05
Eye Irritation : 0.955
Respiratory Toxicity : 0.96
Bioconcentration Factor : 0.669
IGC50 : 2.844
LC50FM : 3.721
LC50DM : 4.882
NR-AR : 0.028
NR-AR-LBD: 0.003
NR-AhR : 0.655
NR-Aromatase : 0.014
NR-ER : 0.255
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.002
SR-ARE : 0.061
SR-ATAD5 : 0.671
SR-HSE : 0.107
SR-MMP : 0.037
SR-p53 : 0.086
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.864
t1/2 : 0.718
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