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Basic Information
Basic Information
Structure Compound Image
ID TCMI02795
Ingredient name (E,2S)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ol
Formula C13H22O
PubChem CID 11063310
InChIKey PWDOJWCZWKWKSE-BRQSLIGTSA-N
IUPAC name (E,2S)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ol
Canonical SMILES CC1=CCCC(C1C=CC(C)O)(C)C
Isomeric SMILES CC1=CCCC([C@H]1/C=C/[C@H](C)O)(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 194.31 Volume 228.365 Density 0.85
nHA 1 nHD 1 nRot 2
nRing 1 MaxRing 6 nHet 1
Eye Irritation 0.484 fChar 0 nRig 7
Flexibility 0.286 Stereo Centers 2 TPSA 20.23
logS -3.0 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) 194.31 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.669
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.024 H-HT 0.191 DILI 0.033
AMES 0.006 Rat Oral Acute Toxicity 0.394 FDAMDD 0.954
Skin Sensitization 0.117 Carcinogencity 0.05 Eye Corrosion 0.06
Eye Irritation 0.484 Respiratory Toxicity 0.962 Bioconcentration Factors 2.053
IGC50 3.8 LC50FM LC50DM 6.66
NR-AR 0.004 NR-AR-LBD 0.005 NR-AhR 0.002
NR-Aromatase 0.011 NR-ER 0.42 NR-ER-LBD 0.014
NR-PPAR-gamma 0.036 SR-ARE 0.102 SR-ATAD5 0.005
SR-HSE 0.145 SR-MMP 0.662
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12089 Influenza, Human 1.0068070569e-02
TCMD00028 3-Methylcrotonyl-Coa Carboxylase Deficiency 1.0265712251e-03
TCMD15875 Myeloma, Multiple 1.0265712251e-03
TCMD17047 Noonan syndrome-like disorder with loose anagen hair 1.0265712251e-03
TCMD23651 Undifferentiated carcinoma of nasopharynx 1.0265712251e-03
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