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Basic Information
Basic Information
Structure Compound Image
ID TCMI00226
Ingredient name (4aR,8aR)-8a-methyl-5-methylidene-3-propan-2-ylidene-1,4,4a,6,7,8-hexahydronaphthalen-2-one
Formula C15H22O
PubChem CID 13986099
InChIKey NKGSEACIYQINQJ-UKRRQHHQSA-N
IUPAC name (4aR,8aR)-8a-methyl-5-methylidene-3-propan-2-ylidene-1,4,4a,6,7,8-hexahydronaphthalen-2-one
Canonical SMILES CC(=C1CC2C(=C)CCCC2(CC1=O)C)C
Isomeric SMILES CC(=C1C[C@@H]2C(=C)CCC[C@@]2(CC1=O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 218.34 Volume 251.764 Density 0.867
nHA 1 nHD 0 nRot 0
nRing 2 MaxRing 10 nHet 1
Eye Irritation 0.83 fChar 0 nRig 14
Flexibility 0 Stereo Centers 2 TPSA 17.07
logS -4.0 logP logD 4.0
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) 218.34 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.443
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.017 H-HT 0.137 DILI 0.279
AMES 0.027 Rat Oral Acute Toxicity 0.712 FDAMDD 0.924
Skin Sensitization 0.477 Carcinogencity 0.758 Eye Corrosion 0.255
Eye Irritation 0.83 Respiratory Toxicity 0.971 Bioconcentration Factors 1.615
IGC50 4.174 LC50FM LC50DM 4.538
NR-AR 0.238 NR-AR-LBD 0.013 NR-AhR 0.038
NR-Aromatase 0.062 NR-ER 0.093 NR-ER-LBD 0.026
NR-PPAR-gamma 0.008 SR-ARE 0.084 SR-ATAD5 0.011
SR-HSE 0.231 SR-MMP 0.026
Basic Information
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