Drug ID:   | NPD9104 |
Drug Name:   | Clomethiazole |
Molecular Formula:   | C6H8ClNS |
Canonical SMILES:   | Cc1ncsc1CCCl |
Standard InCHI:   | InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 |
Standard InCHIKey:   | PCLITLDOTJTVDJ-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
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 |
---|---|---|
Intermediate Similarity | 0.7921 | NPC162460 |
Remote Similarity | 0.6667 | NPC148983 |
Remote Similarity | 0.6107 | NPC189436 |
Remote Similarity | 0.6107 | NPC150950 |
Remote Similarity | 0.6107 | NPC125076 |
Remote Similarity | 0.6 | NPC287895 |
Remote Similarity | 0.5882 | NPC329165 |
Remote Similarity | 0.5839 | NPC320833 |
Remote Similarity | 0.5839 | NPC317197 |
Remote Similarity | 0.5673 | NPC261708 |
Molecular Weight   | 161.01 |
ALogP   | 1.498 |
MLogP   | 1.79 |
XLogP   | 2.032 |
HDA   | 1 |
HBD   | 0 |
Rotatable Bonds   | 4 |
TPSA   | 41.13 |
RO5 Violation   | 0 |