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Basic Information
Basic Information
Structure Compound Image
ID TCMI02576
Ingredient name Yomogi alcohol
Formula C10H18O
PubChem CID 5315406
InChIKey CSMMFGCGBLZIJE-BQYQJAHWSA-N
IUPAC name (3E)-2,5,5-trimethylhepta-3,6-dien-2-ol
Canonical SMILES CC(C)(C=C)C=CC(C)(C)O
Isomeric SMILES CC(C)(C=C)/C=C/C(C)(C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 154.25 Volume 185.034 Density 0.833
nHA 1 nHD 1 nRot 3
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.984 fChar 0 nRig 2
Flexibility 1.5 Stereo Centers 0 TPSA 20.23
logS -2.0 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) 154.25 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.619
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.025 DILI 0.017
AMES 0.002 Rat Oral Acute Toxicity 0.007 FDAMDD 0.869
Skin Sensitization 0.219 Carcinogencity 0.113 Eye Corrosion 0.814
Eye Irritation 0.984 Respiratory Toxicity 0.014 Bioconcentration Factors 2.582
IGC50 2.701 LC50FM LC50DM 5.53
NR-AR 0.002 NR-AR-LBD 0.004 NR-AhR 0.005
NR-Aromatase 0.007 NR-ER 0.142 NR-ER-LBD 0.029
NR-PPAR-gamma 0.003 SR-ARE 0.039 SR-ATAD5 0.005
SR-HSE 0.018 SR-MMP 0.215
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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