Canonical Smiles : CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
Inchi Key : BJQHLKABXJIVAM-UHFFFAOYSA-N
IUPAC : bis(2-ethylhexyl) benzene-1,2-dicarboxylate
Pubchem ID : 8343
Smiles : CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 390.28
Volume : 437.082
Density : 0.893
nHA : 4
nHD : 0
nRot : 16
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 2
Stereo Centers : 2
TPSA : 52.6
logS : -5.291
logP: 7.337
logD7.4 : 5.716
ABSORPTION
Caco-2 Permeability : -4.694
MDCK Permeability : 0.0000162278
Pgp-inhibitor : 0.995
Pgp-substrate : 0.003
HIA : 0.001
F20% : 0.981
F30% : 0.961
DISTRIBUTION
PPB : 0.996151
VD : 1.427
BBB Penetration : 0.015
Fu : 0.0110756
METABOLISM
CYP 1A2 inhibitor : 0.208
CYP 1A2 substrate : 0.305
CYP 2C19 inhibitor : 0.749
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.277
CYP 2C9 substrate : 0.161
CYP 2D6 inhibitor : 0.788
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.733
CYP 3A4 substrate : 0.106
|
|
MEDICINAL CHEMISTRY
QED : 0.343
SAscore : 3.007
Fsp : 0.667
MCE-18 : 18
NPscore : 0.091
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.204
H-HT : 0.019
DILI : 0.05
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.078
Skin Sensitization : 0.943
Carcinogencity : 0.557
Eye Corrosion : 0.06
Eye Irritation : 0.968
Respiratory Toxicity : 0.105
Bioconcentration Factor : 1.18
IGC50 : 5.589
LC50FM : 2.313
LC50DM : 5.994
NR-AR : 0.017
NR-AR-LBD: 0.009
NR-AhR : 0.011
NR-Aromatase : 0.032
NR-ER : 0.306
NR-ER-LBD : 0.173
NR-PPAR-gamma : 0.01
SR-ARE : 0.015
SR-ATAD5 : 0.003
SR-HSE : 0.223
SR-MMP : 0.189
SR-p53 : 0.003
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 : 6.965
t1/2 : 0.13
|