Canonical Smiles : CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCC
Inchi Key : AVOLBYOSCILFLL-UHFFFAOYSA-N
IUPAC : 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
Pubchem ID : 6818
Smiles : CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 334.21
Volume : 367.898
Density : 0.908
nHA : 4
nHD : 0
nRot : 13
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 1.625
Stereo Centers : 1
TPSA : 52.6
logS : -5.359
logP: 5.819
logD7.4 : 4.997
ABSORPTION
Caco-2 Permeability : -4.601
MDCK Permeability : 0.0000213755
Pgp-inhibitor : 0.96
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.991
F30% : 0.989
DISTRIBUTION
PPB : 0.984837
VD : 1.1
BBB Penetration : 0.024
Fu : 0.0142752
METABOLISM
CYP 1A2 inhibitor : 0.683
CYP 1A2 substrate : 0.371
CYP 2C19 inhibitor : 0.856
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.531
CYP 2C9 substrate : 0.284
CYP 2D6 inhibitor : 0.812
CYP 2D6 substrate : 0.116
CYP 3A4 inhibitor : 0.766
CYP 3A4 substrate : 0.111
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MEDICINAL CHEMISTRY
QED : 0.421
SAscore : 2.495
Fsp : 0.6
MCE-18 : 16
NPscore : 0.053
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.213
H-HT : 0.01
DILI : 0.139
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.019
Skin Sensitization : 0.901
Carcinogencity : 0.467
Eye Corrosion : 0.039
Eye Irritation : 0.98
Respiratory Toxicity : 0.056
Bioconcentration Factor : 1.148
IGC50 : 5.235
LC50FM : 3.674
LC50DM : 5.329
NR-AR : 0.048
NR-AR-LBD: 0.009
NR-AhR : 0.043
NR-Aromatase : 0.049
NR-ER : 0.341
NR-ER-LBD : 0.212
NR-PPAR-gamma : 0.013
SR-ARE : 0.015
SR-ATAD5 : 0.008
SR-HSE : 0.349
SR-MMP : 0.133
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 : 10.197
t1/2 : 0.197
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