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Basic Information
Basic Information
Structure Compound Image
ID TCMI06848
Ingredient name 2,3-Dihydroxybenzaldehyde
Formula C7H6O3
PubChem CID 90579
InChIKey IXWOUPGDGMCKGT-UHFFFAOYSA-N
IUPAC name 2,3-dihydroxybenzaldehyde
Canonical SMILES C1=CC(=C(C(=C1)O)O)C=O
Isomeric SMILES C1=CC(=C(C(=C1)O)O)C=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 138.12 Volume 136.897 Density 1.008
nHA 3 nHD 2 nRot 1
nRing 1 MaxRing 6 nHet 3
Eye Irritation 0.985 fChar 0 nRig 7
Flexibility 0.143 Stereo Centers 0 TPSA 57.53
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) 138.12 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.448
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.006 H-HT 0.026 DILI 0.036
AMES 0.257 Rat Oral Acute Toxicity 0.038 FDAMDD 0.036
Skin Sensitization 0.88 Carcinogencity 0.278 Eye Corrosion 0.982
Eye Irritation 0.985 Respiratory Toxicity 0.968 Bioconcentration Factors 0.563
IGC50 3.449 LC50FM LC50DM 4.76
NR-AR 0.008 NR-AR-LBD 0.138 NR-AhR 0.496
NR-Aromatase 0.032 NR-ER 0.188 NR-ER-LBD 0.072
NR-PPAR-gamma 0.86 SR-ARE 0.677 SR-ATAD5 0.453
SR-HSE 0.671 SR-MMP 0.639
Basic Information
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