Canonical Smiles : CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
Inchi Key : IPIOGWSGQVLPTL-UHFFFAOYSA-N
IUPAC : 1-[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]phenyl]ethanone
Pubchem ID : 4885142
Smiles : CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 365.13
Volume : 370.81
Density : 0.985
nHA : 4
nHD : 0
nRot : 3
nRing : 4
Max Ring : 10
nHet: 5
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 0
TPSA : 36.44
logS : -4.932
logP: 4.269
logD7.4 : 3.622
ABSORPTION
Caco-2 Permeability : -4.942
MDCK Permeability : 0.0000124021
Pgp-inhibitor : 1
Pgp-substrate : 0.326
HIA : 0.003
F20% : 0.005
F30% : 0.015
DISTRIBUTION
PPB : 0.963071
VD : 1.47
BBB Penetration : 0.481
Fu : 0.0205859
METABOLISM
CYP 1A2 inhibitor : 0.47
CYP 1A2 substrate : 0.731
CYP 2C19 inhibitor : 0.736
CYP 2C19 substrate : 0.116
CYP 2C9 inhibitor : 0.545
CYP 2C9 substrate : 0.863
CYP 2D6 inhibitor : 0.221
CYP 2D6 substrate : 0.892
CYP 3A4 inhibitor : 0.281
CYP 3A4 substrate : 0.824
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MEDICINAL CHEMISTRY
QED : 0.644
SAscore : 2.004
Fsp : 0.238
MCE-18 : 48.462
NPscore : -1.304
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.981
H-HT : 0.954
DILI : 0.968
AMES Toxicity : 0.458
Rat Oral Acute Toxicity : 0.903
FDAMDD : 0.291
Skin Sensitization : 0.916
Carcinogencity : 0.627
Eye Corrosion : 0.003
Eye Irritation : 0.496
Respiratory Toxicity : 0.969
Bioconcentration Factor : 1.664
IGC50 : 4.365
LC50FM : 4.975
LC50DM : 5.422
NR-AR : 0.628
NR-AR-LBD: 0.012
NR-AhR : 0.89
NR-Aromatase : 0.747
NR-ER : 0.305
NR-ER-LBD : 0.364
NR-PPAR-gamma : 0.011
SR-ARE : 0.894
SR-ATAD5 : 0.563
SR-HSE : 0.414
SR-MMP : 0.395
SR-p53 : 0.861
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.421
t1/2 : 0.126
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