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Basic Information
Basic Information
Structure Compound Image
ID TCMI02020
Ingredient name methyl (3S,5S)-5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
Formula C13H24O9
PubChem CID 14774600
InChIKey VYMPNVIBXBAUDP-PLHHSWMOSA-N
IUPAC name methyl (3S,5S)-5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
Canonical SMILES CC(CC(CC(=O)OC)OC1C(C(C(C(O1)CO)O)O)O)O
Isomeric SMILES C[C@@H](C[C@@H](CC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 324.32 Volume 301.323 Density 1.076
nHA 9 nHD 5 nRot 8
nRing 1 MaxRing 6 nHet 9
Eye Irritation 0.132 fChar 0 nRig 7
Flexibility 1.143 Stereo Centers 7 TPSA 145.91
logS 0.0 logP logD -2.0
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) 324.32 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.321
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.103 H-HT 0.366 DILI 0.04
AMES 0.415 Rat Oral Acute Toxicity 0.005 FDAMDD 0.083
Skin Sensitization 0.142 Carcinogencity 0.657 Eye Corrosion 0.005
Eye Irritation 0.132 Respiratory Toxicity 0.106 Bioconcentration Factors 0.256
IGC50 1.022 LC50FM LC50DM 1.744
NR-AR 0.614 NR-AR-LBD 0.435 NR-AhR 0.003
NR-Aromatase 0.005 NR-ER 0.49 NR-ER-LBD 0.017
NR-PPAR-gamma 0.01 SR-ARE 0.06 SR-ATAD5 0.013
SR-HSE 0.006 SR-MMP 0.017
Basic Information
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