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Basic Information
Basic Information
Structure Compound Image
ID TCMI03440
Ingredient name 2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid
Formula C16H22O4
PubChem CID 20393
InChIKey DJDSLBVSSOQSLW-UHFFFAOYSA-N
IUPAC name 2-(2-ethylhexoxycarbonyl)benzoic acid
Canonical SMILES CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
Isomeric SMILES CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 278.348 Volume 298.714 Density 0.931
nHA 4 nHD 1 nRot 9
nRing 1 MaxRing 6 nHet 4
Eye Irritation 0.983 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) 278.348 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 0.287 H-HT 0.27 DILI 0.652
AMES 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 Factors 0.436
IGC50 3.398 LC50FM 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
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD20475 Respiratory syncytial virus (RSV) infection in conditions classified elsewhere and of unspecified site 1.0002566012e-03
TCMD19181 Post-Exercise Hypotension 1.0021007845e-04
TCMD19566 Proliferative Inflammatory Atrophy 1.0021007845e-04
TCMD05243 Colorectal Cancer 1.0023186508e-02
TCMD17989 Panniculitis, Lupus Erythematosus 1.0023186508e-02
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