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Basic Information
Basic Information
Structure Compound Image
ID TCMI29909
Ingredient name (4aR,7R,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
Formula C10H14O2
PubChem CID 12311117
InChIKey ZDKZHVNKFOXMND-YEPSODPASA-N
IUPAC name (4aR,7R,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
Canonical SMILES CC1CCC2C1C(=O)OC=C2C
Isomeric SMILES C[C@@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C
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 0 nRot 0
nRing 2 MaxRing 9 nHet 2
Eye Irritation 0.984 fChar 0 nRig 11
Flexibility 0 Stereo Centers 3 TPSA 26.3
logS -2.0 logP logD 3.0
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) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.515
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.024 H-HT 0.366 DILI 0.362
AMES 0.012 Rat Oral Acute Toxicity 0.057 FDAMDD 0.128
Skin Sensitization 0.937 Carcinogencity 0.906 Eye Corrosion 0.948
Eye Irritation 0.984 Respiratory Toxicity 0.823 Bioconcentration Factors 0.577
IGC50 2.573 LC50FM LC50DM 5.712
NR-AR 0.031 NR-AR-LBD 0.003 NR-AhR 0.023
NR-Aromatase 0.007 NR-ER 0.196 NR-ER-LBD 0.007
NR-PPAR-gamma 0.004 SR-ARE 0.046 SR-ATAD5 0.006
SR-HSE 0.021 SR-MMP 0.108
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD23237 TOBACCO ADDICTION, SUSCEPTIBILITY TO 1.0003140713e-02
TCMD05863 Corneal Injuries 1.0043965538e-02
TCMD12826 klippel-trenaunay-weber syndrome 1.0095738160e-03
TCMD04532 Cholestasis 1.0131147812e-04
TCMD18033 Papilledema 1.0133019613e-03
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