Drug Information

Drug ID:  NPD6117
Drug Name:  Deoxycholic Acid
Molecular Formula:  C24H40O4
Canonical SMILES:  O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
Standard InCHI:  InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
Standard InCHIKey:  KXGVEGMKQFWNSR-LLQZFEROSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD6117

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Drug Structure

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External Identifiers

TTD   DIB008107
DrugBank   DB03619
ChEMBL   CHEMBL406393
IUPHAR/BPS   610
PharmaGKB  
KEGG Drug  
PubChem CID   222528
ChEBI   28834
CAS Number  83-44-3

Drug Properties

Molecular Weight  392.29
ALogP  0.2999
MLogP  3.66
XLogP  5.756
HDA  4
HBD  3
Rotatable Bonds  10
TPSA  77.76
RO5 Violation  1