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Basic Information
Basic Information
Structure Compound Image
ID TCMI16055
Ingredient name acetic acid
Formula C20H19ClN2O3
PubChem CID 86086004
InChIKey NDAAJXSISJLIBF-UHFFFAOYSA-N,QTBSBXVTEAMEQO-UHFFFAOYSA-N
IUPAC name N-[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]ethyl]acetamide
Canonical SMILES CC(=O)O
Isomeric SMILES CC(=O)NCCC1=CN(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 370.8 Volume 58.092 Density 1.033
nHA 2 nHD 1 nRot 0
nRing 0 MaxRing 0 nHet 2
Eye Irritation 0.942 fChar 0 nRig 1
Flexibility 0 Stereo Centers 0 TPSA 37.3
logS 1.0 logP logD -1.0
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) 370.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.43
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.01 H-HT 0.15 DILI 0.218
AMES 0.02 Rat Oral Acute Toxicity 0.037 FDAMDD 0.013
Skin Sensitization 0.311 Carcinogencity 0.033 Eye Corrosion 0.973
Eye Irritation 0.942 Respiratory Toxicity 0.039 Bioconcentration Factors 0.194
IGC50 2.17 LC50FM LC50DM 2.698
NR-AR 0.021 NR-AR-LBD 0.005 NR-AhR 0.007
NR-Aromatase 0.003 NR-ER 0.122 NR-ER-LBD 0.008
NR-PPAR-gamma 0.004 SR-ARE 0.014 SR-ATAD5 0.006
SR-HSE 0.018 SR-MMP 0.005
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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