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Basic Information
Basic Information
Structure Compound Image
ID TCMI14285
Ingredient name 6-Hydroxytremetone
Formula C13H14O3
PubChem CID 186059
InChIKey FHJSLVLVJPGFRY-GFCCVEGCSA-N
IUPAC name 1-[(2R)-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
Canonical SMILES CC(=C)C1CC2=CC(=C(C=C2O1)O)C(=O)C
Isomeric SMILES CC(=C)[C@H]1CC2=CC(=C(C=C2O1)O)C(=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 218.09 Volume 229.48 Density 0.95
nHA 3 nHD 1 nRot 2
nRing 2 MaxRing 9 nHet 3
Eye Irritation 0.948 fChar 0 nRig 12
Flexibility 0.167 Stereo Centers 1 TPSA 46.53
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) 218.09 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.612
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.015 H-HT 0.803 DILI 0.674
AMES 0.316 Rat Oral Acute Toxicity 0.219 FDAMDD 0.894
Skin Sensitization 0.167 Carcinogencity 0.903 Eye Corrosion 0.089
Eye Irritation 0.948 Respiratory Toxicity 0.891 Bioconcentration Factors 0.979
IGC50 4.095 LC50FM LC50DM 6.558
NR-AR 0.062 NR-AR-LBD 0.012 NR-AhR 0.695
NR-Aromatase 0.104 NR-ER 0.357 NR-ER-LBD 0.011
NR-PPAR-gamma 0.083 SR-ARE 0.175 SR-ATAD5 0.012
SR-HSE 0.143 SR-MMP 0.292
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD06341 Degenerative brain disorder 1.0005722934e-04
TCMD10168 Hemoglobinuria 1.0039788118e-03
TCMD12258 Intestinal Cancer 1.0083220058e-04
TCMD07922 Epileptic drop attack 1.0124665943e-02
TCMD17299 Onycholysis 1.0124665943e-02
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