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Details of : 3-Chloropropionic Acid
Canonical Smiles : C(Ccl)C(=O)O
Inchi Key : Qeymmokeczbkac-Uhfffaoysa-N
IUPAC : 3-Chloropropanoic Acid
Pubchem ID : 7899
Smiles : O=C(O)CCCl
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 108
Volume : 90.599
Density : 1.192
nHA : 2
nHD : 1
nRot : 2
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 0
TPSA : 37.3
logS : 0.17
logP: 0.587
logD7.4 : 1.385
ABSORPTION
Caco-2 Permeability : -5.526
MDCK Permeability : 0.00168043
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.002
F30% : 0.015
DISTRIBUTION
PPB : 0.584345
VD : 0.247
BBB Penetration : 0.902
Fu : 0.496563
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.194
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.887
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.272
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.047
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MEDICINAL CHEMISTRY
QED : 0.529
SAscore : 2.326
Fsp : 0.667
MCE-18 : 0
NPscore : 0.131
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.667
DILI : 0.494
AMES Toxicity : 0.97
Rat Oral Acute Toxicity : 0.585
FDAMDD : 0.098
Skin Sensitization : 0.467
Carcinogencity : 0.614
Eye Corrosion : 0.99
Eye Irritation : 0.981
Respiratory Toxicity : 0.175
Bioconcentration Factor : 0.314
IGC50 : 2.57
LC50FM : 3.137
LC50DM : 3.216
NR-AR : 0.012
NR-AR-LBD: 0.01
NR-AhR : 0.017
NR-Aromatase : 0.005
NR-ER : 0.079
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.491
SR-ARE : 0.335
SR-ATAD5 : 0.032
SR-HSE : 0.008
SR-MMP : 0.014
SR-p53 : 0.021
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.94
t1/2 : 0.889
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