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Basic Information
Basic Information
Structure Compound Image
ID TCMI03441
Ingredient name 1,2-benzenedicarboxylicacid, mono(2-ethyl) hexylester
Formula C16H22O4
PubChem CID 86308132
InChIKey DJDSLBVSSOQSLW-GFCCVEGCSA-N
IUPAC name 2-[(2R)-2-ethylhexoxy]carbonylbenzoic acid
Canonical SMILES CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
Isomeric SMILES CCCC[C@@H](CC)COC(=O)C1=CC=CC=C1C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 278.34 Volume 298.714 Density 0.931
nHA 4 nHD 1 nRot 9
nRing 1 MaxRing 6 nHet 4
Eye Irritation 0.986 fChar 0 nRig 8
Flexibility 1.125 Stereo Centers 1 TPSA 63.6
logS -4.0 logP logD 3.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 278.34 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.735
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.335 H-HT 0.354 DILI 0.863
AMES 0.005 Rat Oral Acute Toxicity 0.005 FDAMDD 0.016
Skin Sensitization 0.32 Carcinogencity 0.188 Eye Corrosion 0.034
Eye Irritation 0.986 Respiratory Toxicity 0.666 Bioconcentration Factors 0.416
IGC50 3.466 LC50FM LC50DM 3.703
NR-AR 0.812 NR-AR-LBD 0.021 NR-AhR 0.025
NR-Aromatase 0.008 NR-ER 0.199 NR-ER-LBD 0.009
NR-PPAR-gamma 0.698 SR-ARE 0.02 SR-ATAD5 0.011
SR-HSE 0.39 SR-MMP 0.052
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14516 Medullary carcinoma of thyroid 1.0087463076e-05
TCMD16323 Nephrolithiasis 1.0096041442e-04
TCMD21086 Scrapie 1.0096041442e-04
TCMD19144 Porphyria Cutanea Tarda 1.0157830259e-02
TCMD17268 oligodendroglioma 1.0169650130e-03
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