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Basic Information
Basic Information
Structure Compound Image
ID TCMI00194
Ingredient name Cyclosativene
Formula C15H24
PubChem CID 519960
InChIKey XBWACJDEQIZTPR-UHFFFAOYSA-N
IUPAC name 1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane
Canonical SMILES CC(C)C1CCC2(C3C1C4C2(C4C3)C)C
Isomeric SMILES CC(C)C1CCC2(C3C1C4C2(C4C3)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 204.357 Volume 233.77 Density 0.873
nHA 0 nHD 0 nRot 1
nRing 5 MaxRing 0 nHet 0
Eye Irritation 0.041 fChar 0 nRig 13
Flexibility 0.077 Stereo Centers 7 TPSA 0
logS -5.0 logP logD 5.0
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) 204.357 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.606
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.051 H-HT 0.224 DILI 0.047
AMES 0.022 Rat Oral Acute Toxicity 0.617 FDAMDD 0.823
Skin Sensitization 0.165 Carcinogencity 0.041 Eye Corrosion 0.017
Eye Irritation 0.041 Respiratory Toxicity 0.937 Bioconcentration Factors 3.26
IGC50 4.376 LC50FM LC50DM 5.828
NR-AR 0 NR-AR-LBD 0.003 NR-AhR 0.001
NR-Aromatase 0.004 NR-ER 0.478 NR-ER-LBD 0.864
NR-PPAR-gamma 0.001 SR-ARE 0.019 SR-ATAD5 0.002
SR-HSE 0.109 SR-MMP 0.767
Basic Information
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