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Basic Information
Basic Information
Structure Compound Image
ID TCMI04141
Ingredient name 7-Oxabicyclo[4.1.0]heptane, 1-(2,3-dimethyl-1,3-butadienyl)-2,2,6-trimethyl-, (E)-
Formula C15H24O
PubChem CID 5372357
InChIKey LHARAHYGLBDUOE-ZRDIBKRKSA-N
IUPAC name 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane
Canonical SMILES CC(=C)C(=CC12C(CCCC1(O2)C)(C)C)C
Isomeric SMILES CC(=C)/C(=C/C12C(CCCC1(O2)C)(C)C)/C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 220.356 Volume 254.401 Density 0.865
nHA 1 nHD 0 nRot 2
nRing 2 MaxRing 7 nHet 1
Eye Irritation 0.947 fChar 0 nRig 10
Flexibility 0.2 Stereo Centers 2 TPSA 12.53
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) 220.356 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.501
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.057 H-HT 0.418 DILI 0.03
AMES 0.05 Rat Oral Acute Toxicity 0.121 FDAMDD 0.095
Skin Sensitization 0.385 Carcinogencity 0.433 Eye Corrosion 0.022
Eye Irritation 0.947 Respiratory Toxicity 0.906 Bioconcentration Factors 3.012
IGC50 3.805 LC50FM LC50DM 5.556
NR-AR 0.026 NR-AR-LBD 0.088 NR-AhR 0.005
NR-Aromatase 0.692 NR-ER 0.104 NR-ER-LBD 0.024
NR-PPAR-gamma 0.074 SR-ARE 0.149 SR-ATAD5 0.021
SR-HSE 0.315 SR-MMP 0.204
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD17923 Pancreatic Ductal Adenocarcinoma 1.0000094368e-03
TCMD19451 Primary malignant neoplasm 1.0030788296e-04
TCMD14214 Malignant Neoplasms 1.0093440416e-04
TCMD06215 Cytomegalovirus Infections 1.0460567082e-02
TCMD07702 Eosinophilic disorder 1.0612577164e-04
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