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