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Basic Information
Basic Information
Structure Compound Image
ID TCMI12092
Ingredient name Deoxycholicacid
Formula C24H40O4
PubChem CID 45358122
InChIKey KXGVEGMKQFWNSR-GPTTVZJUSA-N
IUPAC name 4-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Canonical SMILES CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Isomeric SMILES CC(CCC(=O)O)C1CCC2C1([C@H](CC3C2CCC4C3(CC[C@H](C4)O)C)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 392.6 Volume 421.959 Density 0.93
nHA 4 nHD 3 nRot 4
nRing 4 MaxRing 17 nHet 4
Eye Irritation 0.009 fChar 0 nRig 21
Flexibility 0.19 Stereo Centers 10 TPSA 77.76
logS -5.0 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) 392.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.659
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.207 H-HT 0.449 DILI 0.02
AMES 0.009 Rat Oral Acute Toxicity 0.256 FDAMDD 0.933
Skin Sensitization 0.577 Carcinogencity 0.033 Eye Corrosion 0.003
Eye Irritation 0.009 Respiratory Toxicity 0.936 Bioconcentration Factors 0.73
IGC50 4.216 LC50FM LC50DM 5.565
NR-AR 0.211 NR-AR-LBD 0.011 NR-AhR 0.001
NR-Aromatase 0.005 NR-ER 0.432 NR-ER-LBD 0.826
NR-PPAR-gamma 0.722 SR-ARE 0.259 SR-ATAD5 0.006
SR-HSE 0.367 SR-MMP 0.944
Basic Information
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