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Basic Information
Basic Information
Structure Compound Image
ID TCMI01560
Ingredient name (2R,3S,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-3,4-diol
Formula C19H22O5
PubChem CID 10687862
InChIKey RBJGEWFAPDFFEA-ZSYWTGECSA-N
IUPAC name (2R,3S,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-3,4-diol
Canonical SMILES C1C(OC(C(C1O)O)C2=CC=C(C=C2)O)CCC3=CC=C(C=C3)O
Isomeric SMILES C1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C2=CC=C(C=C2)O)CCC3=CC=C(C=C3)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 330.4 Volume 339.643 Density 0.972
nHA 5 nHD 4 nRot 4
nRing 3 MaxRing 6 nHet 5
Eye Irritation 0.57 fChar 0 nRig 18
Flexibility 0.222 Stereo Centers 4 TPSA 90.15
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) 330.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.69
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.291 H-HT 0.146 DILI 0.025
AMES 0.354 Rat Oral Acute Toxicity 0.544 FDAMDD 0.799
Skin Sensitization 0.94 Carcinogencity 0.472 Eye Corrosion 0.004
Eye Irritation 0.57 Respiratory Toxicity 0.123 Bioconcentration Factors 1.026
IGC50 4.505 LC50FM LC50DM 5.273
NR-AR 0.399 NR-AR-LBD 0.157 NR-AhR 0.456
NR-Aromatase 0.809 NR-ER 0.902 NR-ER-LBD 0.894
NR-PPAR-gamma 0.167 SR-ARE 0.251 SR-ATAD5 0.167
SR-HSE 0.261 SR-MMP 0.903
Basic Information
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