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Details of : 1,2-Benzenedicarboxylic Acid, DiEthyl Ester
Canonical Smiles : CCOC(=O)C1=CC=CC=C1C(=O)OCC
Inchi Key : FLKPEMZONWLCSK-UHFFFAOYSA-N
IUPAC : diethyl benzene-1,2-dicarboxylate
Pubchem ID : 6781
Smiles : CCOC(=O)c1ccccc1C(=O)OCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.09
Volume : 229.53
Density : 0.968
nHA : 4
nHD : 0
nRot : 6
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 0.75
Stereo Centers : 0
TPSA : 52.6
logS : -2.513
logP: 2.681
logD7.4 : 2.736
ABSORPTION
Caco-2 Permeability : -4.385
MDCK Permeability : 0.0000367801
Pgp-inhibitor : 0.03
Pgp-substrate : 0
HIA : 0.002
F20% : 0.98
F30% : 0.992
DISTRIBUTION
PPB : 0.692636
VD : 1.316
BBB Penetration : 0.115
Fu : 0.095091
METABOLISM
CYP 1A2 inhibitor : 0.98
CYP 1A2 substrate : 0.53
CYP 2C19 inhibitor : 0.911
CYP 2C19 substrate : 0.095
CYP 2C9 inhibitor : 0.764
CYP 2C9 substrate : 0.21
CYP 2D6 inhibitor : 0.286
CYP 2D6 substrate : 0.181
CYP 3A4 inhibitor : 0.111
CYP 3A4 substrate : 0.159
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MEDICINAL CHEMISTRY
QED : 0.731
SAscore : 1.52
Fsp : 0.333
MCE-18 : 7
NPscore : -0.393
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.136
H-HT : 0.005
DILI : 0.404
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.004
Skin Sensitization : 0.267
Carcinogencity : 0.035
Eye Corrosion : 0.046
Eye Irritation : 0.992
Respiratory Toxicity : 0.025
Bioconcentration Factor : 0.578
IGC50 : 3.585
LC50FM : 4.21
LC50DM : 4.05
NR-AR : 0.024
NR-AR-LBD: 0.012
NR-AhR : 0.06
NR-Aromatase : 0.015
NR-ER : 0.223
NR-ER-LBD : 0.457
NR-PPAR-gamma : 0.004
SR-ARE : 0.017
SR-ATAD5 : 0.008
SR-HSE : 0.212
SR-MMP : 0.023
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 12.247
t1/2 : 0.357
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