Drug ID:   | NPD1833 |
Drug Name:   | Pentolinium |
Molecular Formula:   | C15H32N2 |
Canonical SMILES:   | C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 |
Standard InCHI:   | InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2 |
Standard InCHIKey:   | XSBSKEQEUFOSDD-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 | 0.8108 | NPC166030 |
Remote Similarity | 0.6585 | NPC471575 |
Remote Similarity | 0.6585 | NPC471440 |
Remote Similarity | 0.6053 | NPC320889 |
Remote Similarity | 0.6 | NPC471607 |
Remote Similarity | 0.5952 | NPC326791 |
Remote Similarity | 0.5938 | NPC258096 |
Remote Similarity | 0.5854 | NPC74599 |
Remote Similarity | 0.5849 | NPC471605 |
Remote Similarity | 0.5849 | NPC471443 |
Remote Similarity | 0.5769 | NPC471442 |
Remote Similarity | 0.5769 | NPC471423 |
Remote Similarity | 0.575 | NPC323644 |
Remote Similarity | 0.5676 | NPC232311 |
Remote Similarity | 0.5676 | NPC270175 |
Remote Similarity | 0.5676 | NPC152949 |
TTD   | DAP001144 |
DrugBank   | DB01090 |
ChEMBL   | CHEMBL1271 |
IUPHAR/BPS   | |
PharmaGKB   | PA164777033 |
KEGG Drug   | |
PubChem CID   | 5850 |
ChEBI   | 347401 |
CAS Number   | 144-44-5 |
Molecular Weight   | 240.26 |
ALogP   | -4.6296 |
MLogP   | 2.89 |
XLogP   | 1.62 |
HDA   | 0 |
HBD   | 0 |
Rotatable Bonds   | 8 |
TPSA   | 0 |
RO5 Violation   | 0 |