Drug ID:   | NPD401 |
Drug Name:   | Spermine |
Molecular Formula:   | C10H26N4 |
Canonical SMILES:   | NCCCNCCCCNCCCN |
Standard InCHI:   | InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 |
Standard InCHIKey:   | PFNFFQXMRSDOHW-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | DrugBank |
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 | 1.0 | NPC95589 |
High Similarity | 0.9286 | NPC152949 |
High Similarity | 0.9286 | NPC193536 |
High Similarity | 0.9 | NPC320889 |
High Similarity | 0.8929 | NPC27675 |
High Similarity | 0.8621 | NPC270175 |
Intermediate Similarity | 0.8485 | NPC74599 |
Intermediate Similarity | 0.7778 | NPC240230 |
Intermediate Similarity | 0.75 | NPC326791 |
Intermediate Similarity | 0.7419 | NPC232311 |
Intermediate Similarity | 0.7368 | NPC319114 |
Intermediate Similarity | 0.7105 | NPC321202 |
Remote Similarity | 0.697 | NPC21157 |
Remote Similarity | 0.6897 | NPC119368 |
Remote Similarity | 0.6786 | NPC28081 |
Remote Similarity | 0.6786 | NPC309330 |
Remote Similarity | 0.6667 | NPC163099 |
Remote Similarity | 0.6579 | NPC473035 |
Remote Similarity | 0.6579 | NPC270319 |
Remote Similarity | 0.6429 | NPC309715 |
Remote Similarity | 0.641 | NPC167301 |
Remote Similarity | 0.6333 | NPC306277 |
Remote Similarity | 0.6207 | NPC27869 |
Remote Similarity | 0.6098 | NPC15231 |
Remote Similarity | 0.6053 | NPC203203 |
Remote Similarity | 0.5882 | NPC313882 |
Remote Similarity | 0.5667 | NPC258096 |
Remote Similarity | 0.5625 | NPC83032 |
Remote Similarity | 0.5625 | NPC125872 |
TTD   | DNC010766 |
DrugBank   | DB00127 |
ChEMBL   | CHEMBL23194 |
IUPHAR/BPS   | |
PharmaGKB   | PA164781199 |
KEGG Drug   | |
PubChem CID   | 1103 |
ChEBI   | 15746 |
CAS Number   | 71-44-3 |
Molecular Weight   | 202.22 |
ALogP   | -3.423 |
MLogP   | 2.12 |
XLogP   | -0.682 |
HDA   | 4 |
HBD   | 4 |
Rotatable Bonds   | 13 |
TPSA   | 76.1 |
RO5 Violation   | 1 |