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Basic Information
Basic Information
Structure Compound Image
ID TCMI00937
Ingredient name [(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
Formula C15H26O
PubChem CID 11906485
InChIKey HMWSKUKBAWWOJL-VNHYZAJKSA-N
IUPAC name [(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
Canonical SMILES CC1=CCC2C(CCCC2(C1CO)C)(C)C
Isomeric SMILES CC1=CC[C@@H]2[C@@]([C@@H]1CO)(CCCC2(C)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 222.37 Volume 257.037 Density 0.864
nHA 1 nHD 1 nRot 1
nRing 2 MaxRing 10 nHet 1
Eye Irritation 0.895 fChar 0 nRig 11
Flexibility 0.091 Stereo Centers 3 TPSA 20.23
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) 222.37 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.669
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.029 H-HT 0.205 DILI 0.029
AMES 0.009 Rat Oral Acute Toxicity 0.755 FDAMDD 0.107
Skin Sensitization 0.431 Carcinogencity 0.783 Eye Corrosion 0.945
Eye Irritation 0.895 Respiratory Toxicity 0.965 Bioconcentration Factors 1.843
IGC50 3.322 LC50FM LC50DM 5.446
NR-AR 0.36 NR-AR-LBD 0.026 NR-AhR 0.002
NR-Aromatase 0.016 NR-ER 0.224 NR-ER-LBD 0.082
NR-PPAR-gamma 0.002 SR-ARE 0.031 SR-ATAD5 0.007
SR-HSE 0.027 SR-MMP 0.176
Basic Information
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