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Details of : Methyl o- (Bromochloroacetyl)benzoate
Canonical Smiles : COC(=O)C1=CC=CC=C1C(=O)C(Cl)Br
Inchi Key : SCQISXCTTGOIBH-UHFFFAOYSA-N
IUPAC : methyl 2-(2-bromo-2-chloroacetyl)benzoate
Pubchem ID : 15091983
Smiles : COC(=O)c1ccccc1C(=O)C(Cl)Br
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 289.93
Volume : 220.643
Density : 1.314
nHA : 3
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 1
TPSA : 43.37
logS : -3.438
logP: 2.544
logD7.4 : 1.566
ABSORPTION
Caco-2 Permeability : -4.397
MDCK Permeability : 0.0000357301
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.005
F30% : 0.03
DISTRIBUTION
PPB : 0.92744
VD : 0.712
BBB Penetration : 0.432
Fu : 0.0291751
METABOLISM
CYP 1A2 inhibitor : 0.941
CYP 1A2 substrate : 0.835
CYP 2C19 inhibitor : 0.755
CYP 2C19 substrate : 0.668
CYP 2C9 inhibitor : 0.733
CYP 2C9 substrate : 0.778
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.469
CYP 3A4 inhibitor : 0.193
CYP 3A4 substrate : 0.421
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MEDICINAL CHEMISTRY
QED : 0.488
SAscore : 2.675
Fsp : 0.2
MCE-18 : 16
NPscore : -0.195
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.122
DILI : 0.713
AMES Toxicity : 0.976
Rat Oral Acute Toxicity : 0.084
FDAMDD : 0.014
Skin Sensitization : 0.93
Carcinogencity : 0.779
Eye Corrosion : 0.847
Eye Irritation : 0.991
Respiratory Toxicity : 0.859
Bioconcentration Factor : 0.732
IGC50 : 5.009
LC50FM : 5.256
LC50DM : 5.024
NR-AR : 0.009
NR-AR-LBD: 0.039
NR-AhR : 0.598
NR-Aromatase : 0.136
NR-ER : 0.218
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.063
SR-ARE : 0.661
SR-ATAD5 : 0.114
SR-HSE : 0.208
SR-MMP : 0.491
SR-p53 : 0.615
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.277
t1/2 : 0.496
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