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Basic Information
Basic Information
Structure Compound Image
ID TCMI01164
Ingredient name (1S,5R)-6,6-Dimethylbicyclo[3.1.1]hepta-2-ene-2-carboxylic acid
Formula C10H14O2
PubChem CID 92143191
InChIKey XPHVDOXZJRTIMV-HTRCEHHLSA-N
IUPAC name (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid
Canonical SMILES CC1(C2CC=C(C1C2)C(=O)O)C
Isomeric SMILES CC1([C@@H]2CC=C([C@H]1C2)C(=O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 166.22 Volume 176.711 Density 0.94
nHA 2 nHD 1 nRot 1
nRing 3 MaxRing 0 nHet 2
Eye Irritation 0.987 fChar 0 nRig 9
Flexibility 0.111 Stereo Centers 2 TPSA 37.3
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) 166.22 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.647
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.01 H-HT 0.485 DILI 0.045
AMES 0.008 Rat Oral Acute Toxicity 0.957 FDAMDD 0.978
Skin Sensitization 0.916 Carcinogencity 0.86 Eye Corrosion 0.925
Eye Irritation 0.987 Respiratory Toxicity 0.981 Bioconcentration Factors 0.372
IGC50 2.739 LC50FM LC50DM 3.707
NR-AR 0.299 NR-AR-LBD 0.016 NR-AhR 0.017
NR-Aromatase 0.005 NR-ER 0.112 NR-ER-LBD 0.096
NR-PPAR-gamma 0.024 SR-ARE 0.038 SR-ATAD5 0.006
SR-HSE 0.136 SR-MMP 0.138
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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