Canonical Smiles : C1=CC=C(C=C1)C(=O)CCl
Inchi Key : IMACFCSSMIZSPP-UHFFFAOYSA-N
IUPAC : 2-chloro-1-phenylethanone
Pubchem ID : 10757
Smiles : C1=CC=C(C=C1)C(=O)CCl
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.02
Volume : 151.823
Density : 1.014
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 17.07
logS : -2.411
logP: 1.932
logD7.4 : 1.56
ABSORPTION
Caco-2 Permeability : -4.361
MDCK Permeability : 0.0000366107
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.795981
VD : 0.501
BBB Penetration : 0.974
Fu : 0.172599
METABOLISM
CYP 1A2 inhibitor : 0.962
CYP 1A2 substrate : 0.699
CYP 2C19 inhibitor : 0.708
CYP 2C19 substrate : 0.116
CYP 2C9 inhibitor : 0.267
CYP 2C9 substrate : 0.243
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.263
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.203
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MEDICINAL CHEMISTRY
QED : 0.471
SAscore : 1.562
Fsp : 0.125
MCE-18 : 5
NPscore : -0.599
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.13
H-HT : 0.029
DILI : 0.706
AMES Toxicity : 0.56
Rat Oral Acute Toxicity : 0.904
FDAMDD : 0.02
Skin Sensitization : 0.913
Carcinogencity : 0.5
Eye Corrosion : 0.995
Eye Irritation : 0.997
Respiratory Toxicity : 0.983
Bioconcentration Factor : 0.677
IGC50 : 4.056
LC50FM : 4.59
LC50DM : 4.147
NR-AR : 0.005
NR-AR-LBD: 0.038
NR-AhR : 0.509
NR-Aromatase : 0.024
NR-ER : 0.825
NR-ER-LBD : 0.431
NR-PPAR-gamma : 0.626
SR-ARE : 0.955
SR-ATAD5 : 0.97
SR-HSE : 0.905
SR-MMP : 0.413
SR-p53 : 0.918
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.856
t1/2 : 0.822
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