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Basic Information
Basic Information
Structure Compound Image
ID TCMI00393
Ingredient name (1R,2S)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Formula C19H24O7
PubChem CID 162972955
InChIKey KMYQEVOSRSCASE-RBUKOAKNSA-N
IUPAC name (1R,2S)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Canonical SMILES COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2)CCCO)O)O)O
Isomeric SMILES COC1=C(C=CC(=C1)[C@H]([C@H](CO)OC2=C(C=C(C=C2)CCCO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 364.394 Volume 365.78 Density 0.996
nHA 7 nHD 5 nRot 9
nRing 2 MaxRing 6 nHet 7
Eye Irritation 0.101 fChar 0 nRig 12
Flexibility 0.75 Stereo Centers 2 TPSA 119.61
logS -3.0 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) 364.394 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.457
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.112 H-HT 0.144 DILI 0.075
AMES 0.293 Rat Oral Acute Toxicity 0.018 FDAMDD 0.016
Skin Sensitization 0.812 Carcinogencity 0.056 Eye Corrosion 0.003
Eye Irritation 0.101 Respiratory Toxicity 0.016 Bioconcentration Factors 0.868
IGC50 3.688 LC50FM LC50DM 4.454
NR-AR 0.391 NR-AR-LBD 0.108 NR-AhR 0.708
NR-Aromatase 0.845 NR-ER 0.232 NR-ER-LBD 0.032
NR-PPAR-gamma 0.056 SR-ARE 0.248 SR-ATAD5 0.167
SR-HSE 0.125 SR-MMP 0.509
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13673 Lung Diseases, Interstitial 1.0003165327e-02
TCMD20486 Respiratory Tract Infections 1.0003165327e-02
TCMD01205 Alopecia 1.0004656107e-02
TCMD10662 Histoplasmosis 1.0004656107e-02
TCMD17988 Panniculitis 1.0046190132e-02
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