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Details of : mono [2-ethylhexyl] ester
Canonical Smiles : CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
Inchi Key : DJDSLBVSSOQSLW-UHFFFAOYSA-N
IUPAC : 2-(2-ethylhexoxycarbonyl)benzoic acid
Pubchem ID : 20393
Smiles : CCCCC(CC)COC(=O)c1ccccc1C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.15
Volume : 298.714
Density : 0.931
nHA : 4
nHD : 1
nRot : 9
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 1.125
Stereo Centers : 1
TPSA : 63.6
logS : -3.733
logP: 4.315
logD7.4 : 3.152
ABSORPTION
Caco-2 Permeability : -4.632
MDCK Permeability : 0.0000244638
Pgp-inhibitor : 0.009
Pgp-substrate : 0.003
HIA : 0.003
F20% : 0.013
F30% : 0.145
DISTRIBUTION
PPB : 0.961913
VD : 0.22
BBB Penetration : 0.211
Fu : 0.0201668
METABOLISM
CYP 1A2 inhibitor : 0.358
CYP 1A2 substrate : 0.435
CYP 2C19 inhibitor : 0.083
CYP 2C19 substrate : 0.074
CYP 2C9 inhibitor : 0.596
CYP 2C9 substrate : 0.128
CYP 2D6 inhibitor : 0.295
CYP 2D6 substrate : 0.099
CYP 3A4 inhibitor : 0.083
CYP 3A4 substrate : 0.076
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MEDICINAL CHEMISTRY
QED : 0.735
SAscore : 2.383
Fsp : 0.5
MCE-18 : 16
NPscore : 0.223
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 : 0.287
H-HT : 0.27
DILI : 0.652
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.014
Skin Sensitization : 0.174
Carcinogencity : 0.172
Eye Corrosion : 0.031
Eye Irritation : 0.983
Respiratory Toxicity : 0.539
Bioconcentration Factor : 0.436
IGC50 : 3.398
LC50FM : 3.922
LC50DM : 3.713
NR-AR : 0.621
NR-AR-LBD: 0.013
NR-AhR : 0.024
NR-Aromatase : 0.006
NR-ER : 0.208
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.828
SR-ARE : 0.017
SR-ATAD5 : 0.008
SR-HSE : 0.358
SR-MMP : 0.087
SR-p53 : 0.009
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 : 2.689
t1/2 : 0.72
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