Canonical Smiles : C(C(=O)O)(Cl)Cl
Inchi Key : JXTHNDFMNIQAHM-UHFFFAOYSA-N
IUPAC : 2,2-dichloroacetic acid
Pubchem ID : 6597
Smiles : C(C(=O)O)(Cl)Cl
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 127.94
Volume : 88.515
Density : 1.445
nHA : 2
nHD : 1
nRot : 1
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 0
TPSA : 37.3
logS : 0.457
logP: 0.824
logD7.4 : 1.322
ABSORPTION
Caco-2 Permeability : -5.825
MDCK Permeability : 0.00306659
Pgp-inhibitor : 0
Pgp-substrate : 0.01
HIA : 0.005
F20% : 0.001
F30% : 0
DISTRIBUTION
PPB : 0.328733
VD : 0.337
BBB Penetration : 0.868
Fu : 0.613187
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.513
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.766
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.665
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.056
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MEDICINAL CHEMISTRY
QED : 0.533
SAscore : 2.4
Fsp : 0.5
MCE-18 : 0
NPscore : 0.455
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 : 0.013
H-HT : 0.049
DILI : 0.029
AMES Toxicity : 0.915
Rat Oral Acute Toxicity : 0.093
FDAMDD : 0.006
Skin Sensitization : 0.507
Carcinogencity : 0.029
Eye Corrosion : 0.996
Eye Irritation : 0.022
Respiratory Toxicity : 0.96
Bioconcentration Factor : 0.402
IGC50 : 2.81
LC50FM : 3.693
LC50DM : 3.004
NR-AR : 0.038
NR-AR-LBD: 0.012
NR-AhR : 0.021
NR-Aromatase : 0.005
NR-ER : 0.121
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.068
SR-ARE : 0.585
SR-ATAD5 : 0.044
SR-HSE : 0.016
SR-MMP : 0.018
SR-p53 : 0.07
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.035
t1/2 : 0.895
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