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Basic Information
Basic Information
Structure Compound Image
ID TCMI35131
Ingredient name trans-Pinocarvyl acetate
Formula C12H18O2
PubChem CID 12858461
InChIKey UDBAGFUFASPUFS-HBNTYKKESA-N
IUPAC name [(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl] acetate
Canonical SMILES CC(=O)OC1CC2CC(C1=C)C2(C)C
Isomeric SMILES CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1=C)C2(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 194.274 Volume 211.303 Density 0.919
nHA 2 nHD 0 nRot 2
nRing 3 MaxRing 0 nHet 2
Eye Irritation 0.965 fChar 0 nRig 10
Flexibility 0.2 Stereo Centers 3 TPSA 26.3
logS -3.0 logP logD 3.0
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) 194.274 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.473
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.026 H-HT 0.722 DILI 0.695
AMES 0.012 Rat Oral Acute Toxicity 0.719 FDAMDD 0.987
Skin Sensitization 0.169 Carcinogencity 0.703 Eye Corrosion 0.942
Eye Irritation 0.965 Respiratory Toxicity 0.956 Bioconcentration Factors 1.569
IGC50 3.695 LC50FM LC50DM 6.124
NR-AR 0.179 NR-AR-LBD 0.053 NR-AhR 0.014
NR-Aromatase 0.018 NR-ER 0.391 NR-ER-LBD 0.005
NR-PPAR-gamma 0.024 SR-ARE 0.036 SR-ATAD5 0.008
SR-HSE 0.083 SR-MMP 0.072
Basic Information
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