Drug ID:   | NPD9063 |
Drug Name:   | Trientine Hydrochloride |
Molecular Formula:   | C6H18N4.ClH |
Canonical SMILES:   | NCCNCCNCCN.Cl |
Standard InCHI:   | InChI=1S/C6H18N4.ClH/c7-1-3-9-5-6-10-4-2-8;/h9-10H,1-8H2;1H |
Standard InCHIKey:   | XPVOJYDIBHYVFL-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 | 0.7857 | NPC27675 |
Intermediate Similarity | 0.7692 | NPC119368 |
Intermediate Similarity | 0.7667 | NPC95589 |
Intermediate Similarity | 0.7586 | NPC193536 |
Intermediate Similarity | 0.7586 | NPC152949 |
Intermediate Similarity | 0.7 | NPC270175 |
Remote Similarity | 0.6875 | NPC320889 |
Remote Similarity | 0.6571 | NPC74599 |
Remote Similarity | 0.6452 | NPC232311 |
Remote Similarity | 0.6296 | NPC309330 |
Remote Similarity | 0.6296 | NPC28081 |
Remote Similarity | 0.6061 | NPC21157 |
Remote Similarity | 0.6053 | NPC240230 |
Remote Similarity | 0.6 | NPC263968 |
Remote Similarity | 0.5926 | NPC309715 |
Remote Similarity | 0.5862 | NPC306277 |
Remote Similarity | 0.5862 | NPC318947 |
Remote Similarity | 0.5833 | NPC163099 |
Remote Similarity | 0.5789 | NPC326791 |
Remote Similarity | 0.5789 | NPC270319 |
Remote Similarity | 0.575 | NPC319114 |
Remote Similarity | 0.5714 | NPC258096 |
Remote Similarity | 0.5714 | NPC27869 |
Remote Similarity | 0.5625 | NPC89546 |
Molecular Weight   | 146.15 |
ALogP   | -2.271 |
MLogP   | 1.68 |
XLogP   | -2.114 |
HDA   | 4 |
HBD   | 4 |
Rotatable Bonds   | 9 |
TPSA   | 76.1 |
RO5 Violation   | 0 |