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Basic Information
Basic Information
Structure Compound Image
ID TCMI07885
Ingredient name 3-(2-Hydroxy-5-methoxyphenyl)prop-2-enal
Formula C10H10O3
PubChem CID 5810811
InChIKey AQYVEMYTTRZFIQ-NSCUHMNNSA-N
IUPAC name (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enal
Canonical SMILES COC1=CC(=C(C=C1)O)C=CC=O
Isomeric SMILES COC1=CC(=C(C=C1)O)/C=C/C=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 178.187 Volume 186.148 Density 0.957
nHA 3 nHD 1 nRot 3
nRing 1 MaxRing 6 nHet 3
Eye Irritation 0.993 fChar 0 nRig 8
Flexibility 0.375 Stereo Centers 0 TPSA 46.53
logS -3.0 logP logD 2.0
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) 178.187 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.565
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.015 H-HT 0.069 DILI 0.177
AMES 0.582 Rat Oral Acute Toxicity 0.476 FDAMDD 0.313
Skin Sensitization 0.885 Carcinogencity 0.883 Eye Corrosion 0.929
Eye Irritation 0.993 Respiratory Toxicity 0.776 Bioconcentration Factors 0.937
IGC50 4.237 LC50FM LC50DM 5.313
NR-AR 0.051 NR-AR-LBD 0.315 NR-AhR 0.665
NR-Aromatase 0.098 NR-ER 0.656 NR-ER-LBD 0.205
NR-PPAR-gamma 0.335 SR-ARE 0.676 SR-ATAD5 0.837
SR-HSE 0.112 SR-MMP 0.354
Basic Information
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