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Basic Information
Basic Information
Structure Compound Image
ID TCMI21223
Ingredient name d-Gala-l-ido-octonic amide
Formula C8H17NO8
PubChem CID 552061
InChIKey JUCFNBKGLVDIFE-UHFFFAOYSA-N
IUPAC name 2,3,4,5,6,7,8-heptahydroxyoctanamide
Canonical SMILES C(C(C(C(C(C(C(C(=O)N)O)O)O)O)O)O)O
Isomeric SMILES C(C(C(C(C(C(C(C(=O)N)O)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 255.223 Volume 225.606 Density 1.131
nHA 9 nHD 9 nRot 7
nRing 0 MaxRing 0 nHet 9
Eye Irritation 0.01 fChar 0 nRig 1
Flexibility 7 Stereo Centers 6 TPSA 184.7
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) 255.223 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) -3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.221
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.149 H-HT 0.055 DILI 0.039
AMES 0.041 Rat Oral Acute Toxicity 0.002 FDAMDD 0.001
Skin Sensitization 0.012 Carcinogencity 0.002 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.009 Bioconcentration Factors 0.036
IGC50 0.275 LC50FM LC50DM 1.976
NR-AR 0.703 NR-AR-LBD 0.007 NR-AhR 0.004
NR-Aromatase 0.002 NR-ER 0.467 NR-ER-LBD 0.105
NR-PPAR-gamma 0.003 SR-ARE 0.015 SR-ATAD5 0.018
SR-HSE 0.004 SR-MMP 0.007
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08436 Familial Adenomatous Polyposis 1.0021391116e-02
TCMD15774 Myasthenias 1.0021391116e-02
TCMD22243 stage 0 breast cancer 1.0021391116e-02
TCMD08282 extrahepatic cholestasis 1.0053704924e-03
TCMD03035 Bone Diseases, Infectious 1.0069982052e-02
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