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Basic Information
Basic Information
Structure Compound Image
ID TCMI02654
Ingredient name 4-(3,4-Dimethoxyphenyl)-3-buten-1-ol
Formula C12H16O3
PubChem CID 6439118
InChIKey HJXARZMWFOEQTO-HWKANZROSA-N
IUPAC name (E)-4-(3,4-dimethoxyphenyl)but-3-en-1-ol
Canonical SMILES COC1=C(C=C(C=C1)C=CCCO)OC
Isomeric SMILES COC1=C(C=C(C=C1)/C=C/CCO)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 208.25 Volume 223.377 Density 0.932
nHA 3 nHD 1 nRot 5
nRing 1 MaxRing 6 nHet 3
Eye Irritation 0.941 fChar 0 nRig 7
Flexibility 0.714 Stereo Centers 0 TPSA 38.69
logS -2.0 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) 208.25 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.805
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.073 H-HT 0.115 DILI 0.295
AMES 0.408 Rat Oral Acute Toxicity 0.022 FDAMDD 0.028
Skin Sensitization 0.872 Carcinogencity 0.841 Eye Corrosion 0.331
Eye Irritation 0.941 Respiratory Toxicity 0.076 Bioconcentration Factors 1.132
IGC50 3.103 LC50FM LC50DM 4.419
NR-AR 0.047 NR-AR-LBD 0.007 NR-AhR 0.097
NR-Aromatase 0.259 NR-ER 0.2 NR-ER-LBD 0.011
NR-PPAR-gamma 0.003 SR-ARE 0.512 SR-ATAD5 0.34
SR-HSE 0.016 SR-MMP 0.03
Basic Information
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