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Basic Information
Basic Information
Structure Compound Image
ID TCMI01367
Ingredient name 5-(1-Isopropenyl-4,5-dimethylbicyclo[4.3.0]nonan-5-yl)-3-methyl-2-pentenol acetate
Formula C22H36O2
PubChem CID 5375240
InChIKey VVNCFEVYSSKRBF-GZTJUZNOSA-N
IUPAC name [(E)-5-(4,5-dimethyl-7a-prop-1-en-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl)-3-methylpent-2-enyl] acetate
Canonical SMILES CC1CCC2(CCCC2C1(C)CCC(=CCOC(=O)C)C)C(=C)C
Isomeric SMILES CC1CCC2(CCCC2C1(C)CC/C(=C/COC(=O)C)/C)C(=C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 332.528 Volume 381.626 Density 0.871
nHA 2 nHD 0 nRot 7
nRing 2 MaxRing 9 nHet 2
Eye Irritation 0.698 fChar 0 nRig 13
Flexibility 0.538 Stereo Centers 4 TPSA 26.3
logS -6.0 logP logD 5.0
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) 332.528 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.435
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.006 H-HT 0.073 DILI 0.053
AMES 0.005 Rat Oral Acute Toxicity 0.028 FDAMDD 0.08
Skin Sensitization 0.818 Carcinogencity 0.036 Eye Corrosion 0.015
Eye Irritation 0.698 Respiratory Toxicity 0.56 Bioconcentration Factors 3.418
IGC50 4.995 LC50FM LC50DM 6.281
NR-AR 0.024 NR-AR-LBD 0.01 NR-AhR 0.003
NR-Aromatase 0.259 NR-ER 0.065 NR-ER-LBD 0.128
NR-PPAR-gamma 0.005 SR-ARE 0.307 SR-ATAD5 0.009
SR-HSE 0.169 SR-MMP 0.28
Basic Information
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