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Basic Information
Basic Information
Structure Compound Image
ID TCMI09794
Ingredient name 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide
Formula C9H11NO4
PubChem CID 10035593
InChIKey UZRUFOMXLWRIQS-UHFFFAOYSA-N
IUPAC name 3-(3,4-dihydroxyphenyl)-2-hydroxypropanamide
Canonical SMILES C1=CC(=C(C=C1CC(C(=O)N)O)O)O
Isomeric SMILES C1=CC(=C(C=C1CC(C(=O)N)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 197.19 Volume 191.276 Density 1.03
nHA 5 nHD 5 nRot 3
nRing 1 MaxRing 6 nHet 5
Eye Irritation 0.263 fChar 0 nRig 7
Flexibility 0.429 Stereo Centers 1 TPSA 103.78
logS -1.0 logP logD 0.0
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) 197.19 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.49
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.03 H-HT 0.156 DILI 0.088
AMES 0.417 Rat Oral Acute Toxicity 0.038 FDAMDD 0.021
Skin Sensitization 0.726 Carcinogencity 0.044 Eye Corrosion 0.004
Eye Irritation 0.263 Respiratory Toxicity 0.033 Bioconcentration Factors 0.519
IGC50 2.534 LC50FM LC50DM 4.758
NR-AR 0.038 NR-AR-LBD 0.013 NR-AhR 0.105
NR-Aromatase 0.004 NR-ER 0.157 NR-ER-LBD 0.01
NR-PPAR-gamma 0.042 SR-ARE 0.046 SR-ATAD5 0.012
SR-HSE 0.032 SR-MMP 0.141
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09574 Glioblastoma Multiforme 1.0003053157e-08
TCMD08142 Esophageal carcinoma 1.0011832640e-05
TCMD03326 Bronchogenic Carcinoma 1.0028995427e-03
TCMD03491 Candidiasis, Chronic Mucocutaneous 1.0039035207e-03
TCMD05191 Collecting Duct Carcinoma of the Kidney 1.0056877765e-02
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