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Basic Information
Basic Information
Structure Compound Image
ID TCMI00843
Ingredient name (1-Propyldecyl)cyclohexane
Formula C19H38
PubChem CID 524438
InChIKey IUKSHHIAVABBGM-UHFFFAOYSA-N
IUPAC name tridecan-4-ylcyclohexane
Canonical SMILES CCCCCCCCCC(CCC)C1CCCCC1
Isomeric SMILES CCCCCCCCCC(CCC)C1CCCCC1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 266.5 Volume 328.624 Density 0.81
nHA 0 nHD 0 nRot 11
nRing 1 MaxRing 6 nHet 0
Eye Irritation 0.951 fChar 0 nRig 6
Flexibility 1.833 Stereo Centers 1 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) 266.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 9.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.349
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.255 H-HT 0.028 DILI 0.629
AMES 0.006 Rat Oral Acute Toxicity 0.024 FDAMDD 0.033
Skin Sensitization 0.951 Carcinogencity 0.027 Eye Corrosion 0.994
Eye Irritation 0.951 Respiratory Toxicity 0.179 Bioconcentration Factors 2.202
IGC50 5.635 LC50FM LC50DM 5.719
NR-AR 0.029 NR-AR-LBD 0.002 NR-AhR 0.003
NR-Aromatase 0.064 NR-ER 0.347 NR-ER-LBD 0.184
NR-PPAR-gamma 0.037 SR-ARE 0.1 SR-ATAD5 0.003
SR-HSE 0.201 SR-MMP 0.069
Basic Information
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