Canonical Smiles : CCCCC1=C(C(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)CCCC
Inchi Key : CBKFFLJQBXLLAK-UHFFFAOYSA-N
IUPAC : bis(2-ethylhexyl) 3,4-dibutylbenzene-1,2-dicarboxylate
Pubchem ID : 129867764
Smiles : CCCCc1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1CCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 502.4
Volume : 575.45
Density : 0.873
nHA : 4
nHD : 0
nRot : 22
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 2.75
Stereo Centers : 2
TPSA : 52.6
logS : -5.439
logP: 10.225
logD7.4 : 6.889
ABSORPTION
Caco-2 Permeability : -5.412
MDCK Permeability : 0.000010179
Pgp-inhibitor : 0.97
Pgp-substrate : 0.004
HIA : 0.001
F20% : 0.998
F30% : 0.967
DISTRIBUTION
PPB : 0.996729
VD : 2.539
BBB Penetration : 0.008
Fu : 0.00683592
METABOLISM
CYP 1A2 inhibitor : 0.088
CYP 1A2 substrate : 0.21
CYP 2C19 inhibitor : 0.378
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.08
CYP 2C9 substrate : 0.505
CYP 2D6 inhibitor : 0.31
CYP 2D6 substrate : 0.349
CYP 3A4 inhibitor : 0.368
CYP 3A4 substrate : 0.061
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MEDICINAL CHEMISTRY
QED : 0.167
SAscore : 3.43
Fsp : 0.75
MCE-18 : 22
NPscore : 0.233
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.297
H-HT : 0.028
DILI : 0.08
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.347
Skin Sensitization : 0.952
Carcinogencity : 0.341
Eye Corrosion : 0.008
Eye Irritation : 0.817
Respiratory Toxicity : 0.116
Bioconcentration Factor : 0.372
IGC50 : 6.101
LC50FM : 1.603
LC50DM : 6.459
NR-AR : 0.041
NR-AR-LBD: 0.004
NR-AhR : 0.057
NR-Aromatase : 0.349
NR-ER : 0.311
NR-ER-LBD : 0.268
NR-PPAR-gamma : 0.021
SR-ARE : 0.037
SR-ATAD5 : 0.001
SR-HSE : 0.052
SR-MMP : 0.188
SR-p53 : 0.011
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 : 5.015
t1/2 : 0.018
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