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Basic Information
Basic Information
Structure Compound Image
ID TCMI04779
Ingredient name 10(14)-Guaien-4-ol
Formula C15H26O
PubChem CID 5320013
InChIKey PFCPFINCEOMQFY-UHFFFAOYSA-N
IUPAC name 1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol
Canonical SMILES CC(C)C1CCC(=C)C2CCC(C2C1)(C)O
Isomeric SMILES CC(C)C1CCC(=C)C2CCC(C2C1)(C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 222.37 Volume 257.037 Density 0.864
nHA 1 nHD 1 nRot 1
nRing 2 MaxRing 10 nHet 1
Eye Irritation 0.292 fChar 0 nRig 12
Flexibility 0.083 Stereo Centers 4 TPSA 20.23
logS -4.0 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) 222.37 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) 1 Yes
Quantitative estimation of drug-likeness  :  0.669
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.019 H-HT 0.152 DILI 0.255
AMES 0.024 Rat Oral Acute Toxicity 0.042 FDAMDD 0.039
Skin Sensitization 0.047 Carcinogencity 0.078 Eye Corrosion 0.006
Eye Irritation 0.292 Respiratory Toxicity 0.089 Bioconcentration Factors 2.418
IGC50 3.814 LC50FM LC50DM 4.68
NR-AR 0.006 NR-AR-LBD 0.003 NR-AhR 0.002
NR-Aromatase 0.004 NR-ER 0.207 NR-ER-LBD 0.528
NR-PPAR-gamma 0.002 SR-ARE 0.026 SR-ATAD5 0.003
SR-HSE 0.048 SR-MMP 0.215
Basic Information
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