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Basic Information
Basic Information
Structure Compound Image
ID TCMI04307
Ingredient name Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2R,4S)-rel-
Formula C15H24
PubChem CID 10583
InChIKey OPFTUNCRGUEPRZ-UHFFFAOYSA-N
IUPAC name 1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
Canonical SMILES CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C
Isomeric SMILES CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 204.35 Volume 251.53 Density 0.812
nHA 0 nHD 0 nRot 3
nRing 1 MaxRing 6 nHet 0
Eye Irritation 0.968 fChar 0 nRig 9
Flexibility 0.333 Stereo Centers 3 TPSA 0
logS -5.0 logP logD 4.0
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) 204.35 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.582
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.027 H-HT 0.123 DILI 0.013
AMES 0.007 Rat Oral Acute Toxicity 0.022 FDAMDD 0.718
Skin Sensitization 0.052 Carcinogencity 0.146 Eye Corrosion 0.748
Eye Irritation 0.968 Respiratory Toxicity 0.39 Bioconcentration Factors 3.165
IGC50 3.963 LC50FM LC50DM 6.652
NR-AR 0.016 NR-AR-LBD 0.003 NR-AhR 0.003
NR-Aromatase 0.015 NR-ER 0.091 NR-ER-LBD 0.618
NR-PPAR-gamma 0.005 SR-ARE 0.045 SR-ATAD5 0.006
SR-HSE 0.29 SR-MMP 0.421
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10450 Hereditary Nonpolyposis Colorectal Neoplasms 1.0017195598e-03
TCMD19537 Progressive intrahepatic cholestasis (disorder) 1.0049387861e-06
TCMD04595 Chondrosarcoma 1.0056464746e-02
TCMD09989 Harlequin Fetus 1.0061427993e-02
TCMD19181 Post-Exercise Hypotension 1.0089132843e-02
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