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Basic Information
Basic Information
Structure Compound Image
ID TCMI03938
Ingredient name 1,8-cineole
Formula C10H18O
PubChem CID 2758
InChIKey WEEGYLXZBRQIMU-UHFFFAOYSA-N
IUPAC name 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
Canonical SMILES CC1(C2CCC(O1)(CC2)C)C
Isomeric SMILES CC1(C2CCC(O1)(CC2)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 154.25 Volume 173.194 Density 0.89
nHA 1 nHD 0 nRot 0
nRing 3 MaxRing 0 nHet 1
Eye Irritation 0.948 fChar 0 nRig 9
Flexibility 0 Stereo Centers 0 TPSA 9.23
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) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.521
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.026 H-HT 0.448 DILI 0.046
AMES 0.01 Rat Oral Acute Toxicity 0.045 FDAMDD 0.074
Skin Sensitization 0.199 Carcinogencity 0.7 Eye Corrosion 0.722
Eye Irritation 0.948 Respiratory Toxicity 0.182 Bioconcentration Factors 1.331
IGC50 2.695 LC50FM LC50DM 3.763
NR-AR 0.005 NR-AR-LBD 0.002 NR-AhR 0.003
NR-Aromatase 0.012 NR-ER 0.396 NR-ER-LBD 0.503
NR-PPAR-gamma 0.004 SR-ARE 0.027 SR-ATAD5 0.002
SR-HSE 0.008 SR-MMP 0.019
Basic Information
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