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Basic Information
Basic Information
Structure Compound Image
ID TCMI01815
Ingredient name (3aR)-3-Methylene-5beta-[(S)-1-methyl-4-hydroxybutyl]-6-(hydroxymethyl)-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-2-one
Formula C15H22O4
PubChem CID 50915268
InChIKey FUEGWHMVVBAMAL-CUOATXAZSA-N
IUPAC name (3aR,7aR)-6-(hydroxymethyl)-5-[(2S)-5-hydroxypentan-2-yl]-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one
Canonical SMILES CC(CCCO)C1=C(CC2C(C1)C(=C)C(=O)O2)CO
Isomeric SMILES C[C@@H](CCCO)C1=C(C[C@@H]2[C@H](C1)C(=C)C(=O)O2)CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 266.33 Volume 278.135 Density 0.957
nHA 4 nHD 2 nRot 5
nRing 2 MaxRing 9 nHet 4
Eye Irritation 0.84 fChar 0 nRig 12
Flexibility 0.417 Stereo Centers 3 TPSA 66.76
logS -2.0 logP logD 1.0
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) 266.33 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.45
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.013 H-HT 0.082 DILI 0.67
AMES 0.149 Rat Oral Acute Toxicity 0.742 FDAMDD 0.82
Skin Sensitization 0.856 Carcinogencity 0.9 Eye Corrosion 0.122
Eye Irritation 0.84 Respiratory Toxicity 0.96 Bioconcentration Factors 0.515
IGC50 4.059 LC50FM LC50DM 3.443
NR-AR 0.222 NR-AR-LBD 0.294 NR-AhR 0.024
NR-Aromatase 0.858 NR-ER 0.434 NR-ER-LBD 0.007
NR-PPAR-gamma 0.012 SR-ARE 0.402 SR-ATAD5 0.006
SR-HSE 0.287 SR-MMP 0.038
Basic Information
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