Drug ID:   | NPD8230 |
Drug Name:   | Eprodisate |
Molecular Formula:   | C3H8O6S2 |
Canonical SMILES:   | OS(=O)(=O)CCCS(=O)(=O)O |
Standard InCHI:   | InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9) |
Standard InCHIKey:   | MGNVWUDMMXZUDI-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 3 |
Max Developmental Stage Source:   | ChEMBL |
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
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Remote Similarity | 0.68 | NPC326758 |
Remote Similarity | 0.68 | NPC476548 |
Remote Similarity | 0.64 | NPC476549 |
Remote Similarity | 0.6296 | NPC476550 |
Remote Similarity | 0.5938 | NPC300059 |
Remote Similarity | 0.5758 | NPC202651 |
Remote Similarity | 0.5667 | NPC2088 |
Remote Similarity | 0.5625 | NPC322658 |
Molecular Weight   | 203.98 |
ALogP   | -1.3478 |
MLogP   | 0.91 |
XLogP   | -1.656 |
HDA   | 6 |
HBD   | 2 |
Rotatable Bonds   | 6 |
TPSA   | 125.5 |
RO5 Violation   | 0 |