Drug ID:   | NPD9060 |
Drug Name:   | Trolamine |
Molecular Formula:   | C6H15NO3 |
Canonical SMILES:   | OCCN(CCO)CCO |
Standard InCHI:   | InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 |
Standard InCHIKey:   | GSEJCLTVZPLZKY-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 |
---|---|---|
High Similarity | 0.9643 | NPC325909 |
High Similarity | 0.8929 | NPC136014 |
Intermediate Similarity | 0.8125 | NPC328729 |
Remote Similarity | 0.6216 | NPC1591 |
Remote Similarity | 0.6129 | NPC262962 |
Remote Similarity | 0.6 | NPC59650 |
Remote Similarity | 0.5909 | NPC81384 |
Remote Similarity | 0.5882 | NPC304836 |
Remote Similarity | 0.5882 | NPC326044 |
Remote Similarity | 0.5758 | NPC322649 |
Remote Similarity | 0.5714 | NPC141902 |
Remote Similarity | 0.5641 | NPC216443 |
Molecular Weight   | 149.11 |
ALogP   | -1.2981 |
MLogP   | 1.68 |
XLogP   | -2.064 |
HDA   | 4 |
HBD   | 3 |
Rotatable Bonds   | 9 |
TPSA   | 63.93 |
RO5 Violation   | 0 |