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Basic Information
Basic Information
Structure Compound Image
ID TCMI02176
Ingredient name (4s)-4-Hydroxy-3,5,5-trimethylcyclohex-2-enone
Formula C9H14O2
PubChem CID 11367121
InChIKey RLDREDRZMOWDOA-MRVPVSSYSA-N
IUPAC name (4S)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
Canonical SMILES CC1=CC(=O)CC(C1O)(C)C
Isomeric SMILES CC1=CC(=O)CC([C@@H]1O)(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 154.1 Volume 167.971 Density 0.917
nHA 2 nHD 1 nRot 0
nRing 1 MaxRing 6 nHet 2
Eye Irritation 0.926 fChar 0 nRig 7
Flexibility 0 Stereo Centers 1 TPSA 37.3
logS -1.0 logP logD 1.0
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) 154.1 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.571
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.029 H-HT 0.272 DILI 0.185
AMES 0.214 Rat Oral Acute Toxicity 0.948 FDAMDD 0.969
Skin Sensitization 0.883 Carcinogencity 0.748 Eye Corrosion 0.875
Eye Irritation 0.926 Respiratory Toxicity 0.958 Bioconcentration Factors 0.54
IGC50 2.814 LC50FM LC50DM 6.53
NR-AR 0.059 NR-AR-LBD 0.024 NR-AhR 0.005
NR-Aromatase 0.01 NR-ER 0.112 NR-ER-LBD 0.017
NR-PPAR-gamma 0.017 SR-ARE 0.031 SR-ATAD5 0.008
SR-HSE 0.027 SR-MMP 0.023
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22991 Theca cell tumor of ovary 1.0049665115e-05
TCMD05782 Conventional (Clear Cell) Renal Cell Carcinoma 1.0957320946e-02
TCMD14137 Malignant neoplasm of colon and/or rectum 1.1042828464e-03
TCMD10592 High grade serous carcinoma 1.1090982010e-03
TCMD08787 Fibrillation 1.2093757309e-03
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