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Basic Information
Basic Information
Structure Compound Image
ID TCMI22328
Ingredient name Vanillylmandelic acid
Formula C9H10O5
PubChem CID 1245
InChIKey CGQCWMIAEPEHNQ-UHFFFAOYSA-N
IUPAC name 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
Canonical SMILES COC1=C(C=CC(=C1)C(C(=O)O)O)O
Isomeric SMILES COC1=C(C=CC(=C1)C(C(=O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 198.174 Volume 189.069 Density 1.048
nHA 5 nHD 3 nRot 3
nRing 1 MaxRing 6 nHet 5
Eye Irritation 0.875 fChar 0 nRig 7
Flexibility 0.429 Stereo Centers 1 TPSA 86.99
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) 198.174 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.659
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.009 H-HT 0.044 DILI 0.812
AMES 0.009 Rat Oral Acute Toxicity 0.029 FDAMDD 0.014
Skin Sensitization 0.126 Carcinogencity 0.021 Eye Corrosion 0.011
Eye Irritation 0.875 Respiratory Toxicity 0.056 Bioconcentration Factors 0.267
IGC50 2.482 LC50FM LC50DM 3.628
NR-AR 0.207 NR-AR-LBD 0.129 NR-AhR 0.133
NR-Aromatase 0.012 NR-ER 0.181 NR-ER-LBD 0.007
NR-PPAR-gamma 0.561 SR-ARE 0.034 SR-ATAD5 0.018
SR-HSE 0.061 SR-MMP 0.046
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD17633 Osteosarcoma 1.0013662107e-02
TCMD06237 Darier Disease 1.0053203396e-04
TCMD07484 Embryonal Rhabdomyosarcoma 1.0059281179e-05
TCMD23254 Tonsillar Neoplasms 1.0061427993e-02
TCMD15916 Myoclonic Epilepsies, Progressive 1.0076820610e-04
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