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Basic Information
Basic Information
Structure Compound Image
ID TCMI03979
Ingredient name 1-Cyclohexylnonene
Formula C15H28
PubChem CID 5364533
InChIKey MBCLPXXVLKGFPM-FMIVXFBMSA-N
IUPAC name [(E)-non-1-enyl]cyclohexane
Canonical SMILES CCCCCCCC=CC1CCCCC1
Isomeric SMILES CCCCCCC/C=C/C1CCCCC1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 208.38 Volume 256.803 Density 0.811
nHA 0 nHD 0 nRot 7
nRing 1 MaxRing 6 nHet 0
Eye Irritation 0.983 fChar 0 nRig 7
Flexibility 1 Stereo Centers 0 TPSA 0
logS -7.0 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) 208.38 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.384
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.034 H-HT 0.065 DILI 0.104
AMES 0.006 Rat Oral Acute Toxicity 0.058 FDAMDD 0.404
Skin Sensitization 0.931 Carcinogencity 0.032 Eye Corrosion 0.978
Eye Irritation 0.983 Respiratory Toxicity 0.117 Bioconcentration Factors 3.037
IGC50 5.308 LC50FM LC50DM 5.898
NR-AR 0.009 NR-AR-LBD 0.003 NR-AhR 0.005
NR-Aromatase 0.076 NR-ER 0.306 NR-ER-LBD 0.039
NR-PPAR-gamma 0.041 SR-ARE 0.13 SR-ATAD5 0.004
SR-HSE 0.74 SR-MMP 0.692
Basic Information
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