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Basic Information
Basic Information
Structure Compound Image
ID TCMI19840
Ingredient name Taurocholic acid
Formula C26H45NO7S
PubChem CID 6675
InChIKey WBWWGRHZICKQGZ-HZAMXZRMSA-N
IUPAC name 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Canonical SMILES CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Isomeric SMILES C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 515.7 Volume 512.427 Density 1.006
nHA 8 nHD 5 nRot 8
nRing 4 MaxRing 17 nHet 9
Eye Irritation 0.032 fChar 0 nRig 23
Flexibility 0.348 Stereo Centers 11 TPSA 144.16
logS -2.0 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) 515.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.327
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.212 H-HT 0.253 DILI 0.033
AMES 0.012 Rat Oral Acute Toxicity 0.701 FDAMDD 0.855
Skin Sensitization 0.94 Carcinogencity 0.05 Eye Corrosion 0.004
Eye Irritation 0.032 Respiratory Toxicity 0.966 Bioconcentration Factors 0.188
IGC50 2.776 LC50FM LC50DM 5.78
NR-AR 0.092 NR-AR-LBD 0.022 NR-AhR 0.007
NR-Aromatase 0.049 NR-ER 0.688 NR-ER-LBD 0.054
NR-PPAR-gamma 0.006 SR-ARE 0.298 SR-ATAD5 0.007
SR-HSE 0.013 SR-MMP 0.255
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD02841 Bile Duct Diseases 1.1327841446e-02
TCMD21062 sclerosing cholangitis 1.1576085974e-02
TCMD12536 Jaundice, Obstructive 1.2629952814e-02
TCMD08671 Fatty Liver Disease 1.3312307369e-03
TCMD12349 Intrahepatic Cholestasis of Pregnancy 1.3366934796e-05
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