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Basic Information
Basic Information
Structure Compound Image
ID TCMI00922
Ingredient name (1S,5R)-6,6-dimethylnorpinan-2-one
Formula C9H14O
PubChem CID 157139
InChIKey XZFDKWMYCUEKSS-RNFRBKRXSA-N
IUPAC name (1S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
Canonical SMILES CC1(C2CCC(=O)C1C2)C
Isomeric SMILES CC1([C@@H]2CCC(=O)[C@H]1C2)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 138.21 Volume 153.261 Density 0.901
nHA 1 nHD 0 nRot 0
nRing 3 MaxRing 0 nHet 1
Eye Irritation 0.984 fChar 0 nRig 9
Flexibility 0 Stereo Centers 2 TPSA 17.07
logS -2.0 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) 138.21 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.5
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.011 H-HT 0.15 DILI 0.076
AMES 0.017 Rat Oral Acute Toxicity 0.417 FDAMDD 0.944
Skin Sensitization 0.305 Carcinogencity 0.195 Eye Corrosion 0.951
Eye Irritation 0.984 Respiratory Toxicity 0.937 Bioconcentration Factors 0.723
IGC50 3.498 LC50FM LC50DM 5.16
NR-AR 0.217 NR-AR-LBD 0.021 NR-AhR 0.02
NR-Aromatase 0.015 NR-ER 0.179 NR-ER-LBD 0.033
NR-PPAR-gamma 0.037 SR-ARE 0.019 SR-ATAD5 0.017
SR-HSE 0.017 SR-MMP 0.028
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD17972 Pancreatitis, Alcoholic 1.0160369689e-03
TCMD07035 Dissociative disorder 1.0224310768e-02
TCMD12647 Juvenile nephropathic cystinosis (disorder) 1.0284687337e-02
TCMD09324 Gastrointestinal Diseases 1.0312544002e-03
TCMD21045 Scleral Disease 1.0314937498e-02
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