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Basic Information
Basic Information
Structure Compound Image
ID TCMI09640
Ingredient name Sinapic acid
Formula C11H12O5
PubChem CID 637775
InChIKey PCMORTLOPMLEFB-ONEGZZNKSA-N
IUPAC name (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
Canonical SMILES COC1=CC(=CC(=C1O)OC)C=CC(=O)O
Isomeric SMILES COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 224.212 Volume 221.025 Density 1.014
nHA 5 nHD 2 nRot 4
nRing 1 MaxRing 6 nHet 5
Eye Irritation 0.978 fChar 0 nRig 8
Flexibility 0.5 Stereo Centers 0 TPSA 75.99
logS -3.0 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) 224.212 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.758
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.007 H-HT 0.466 DILI 0.755
AMES 0.015 Rat Oral Acute Toxicity 0.08 FDAMDD 0.033
Skin Sensitization 0.86 Carcinogencity 0.413 Eye Corrosion 0.789
Eye Irritation 0.978 Respiratory Toxicity 0.23 Bioconcentration Factors 0.5
IGC50 3.005 LC50FM LC50DM 4.286
NR-AR 0.064 NR-AR-LBD 0.454 NR-AhR 0.187
NR-Aromatase 0.446 NR-ER 0.347 NR-ER-LBD 0.025
NR-PPAR-gamma 0.924 SR-ARE 0.605 SR-ATAD5 0.85
SR-HSE 0.125 SR-MMP 0.11
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00385 Acute conjunctivitis 1.0045351651e-03
TCMD01118 Albinism, Oculocutaneous, Type Ii 1.0045351651e-03
TCMD01119 ALBINISM, OCULOCUTANEOUS, TYPE III 1.0045351651e-03
TCMD03457 Campylobacteriosis 1.0045351651e-03
TCMD09436 genetic cardiac arrhythmia 1.0045351651e-03
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