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Basic Information
Basic Information
Structure Compound Image
ID TCMI03221
Ingredient name 4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate
Formula C14H16O5
PubChem CID 442775
InChIKey NKRBAUXTIWONOV-LBPRGKRZSA-N
IUPAC name [4-[(1S)-1-acetyloxyprop-2-enyl]-2-methoxyphenyl] acetate
Canonical SMILES CC(=O)OC1=C(C=C(C=C1)C(C=C)OC(=O)C)OC
Isomeric SMILES CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 264.277 Volume 270.276 Density 0.977
nHA 5 nHD 0 nRot 7
nRing 1 MaxRing 6 nHet 5
Eye Irritation 0.192 fChar 0 nRig 9
Flexibility 0.778 Stereo Centers 1 TPSA 61.83
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) 264.277 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.464
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.01 H-HT 0.054 DILI 0.78
AMES 0.548 Rat Oral Acute Toxicity 0.854 FDAMDD 0.07
Skin Sensitization 0.308 Carcinogencity 0.335 Eye Corrosion 0.101
Eye Irritation 0.192 Respiratory Toxicity 0.955 Bioconcentration Factors 0.551
IGC50 3.521 LC50FM LC50DM 6.412
NR-AR 0.015 NR-AR-LBD 0.126 NR-AhR 0.045
NR-Aromatase 0.016 NR-ER 0.519 NR-ER-LBD 0.045
NR-PPAR-gamma 0.018 SR-ARE 0.027 SR-ATAD5 0.15
SR-HSE 0.023 SR-MMP 0.416
Basic Information
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