Drug ID:   | NPD8560 |
Drug Name:   | |
Molecular Formula:   | C4H12N2 |
Canonical SMILES:   | NCCCCN |
Standard InCHI:   | InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 |
Standard InCHIKey:   | KIDHWZJUCRJVML-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
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 | NPC309330 |
High Similarity | 1.0 | NPC28081 |
High Similarity | 0.9048 | NPC306277 |
High Similarity | 0.9 | NPC27869 |
High Similarity | 0.85 | NPC309715 |
Intermediate Similarity | 0.7826 | NPC83032 |
Intermediate Similarity | 0.7826 | NPC125872 |
Intermediate Similarity | 0.7391 | NPC318947 |
Intermediate Similarity | 0.7308 | NPC152949 |
Intermediate Similarity | 0.7308 | NPC193536 |
Remote Similarity | 0.6923 | NPC8576 |
Remote Similarity | 0.6923 | NPC27675 |
Remote Similarity | 0.6786 | NPC95589 |
Remote Similarity | 0.6667 | NPC270175 |
Remote Similarity | 0.6667 | NPC313882 |
Remote Similarity | 0.6667 | NPC232311 |
Remote Similarity | 0.6667 | NPC119368 |
Remote Similarity | 0.6552 | NPC320889 |
Remote Similarity | 0.6333 | NPC328698 |
Remote Similarity | 0.6207 | NPC21157 |
Remote Similarity | 0.5938 | NPC163099 |
Remote Similarity | 0.5758 | NPC74599 |
Remote Similarity | 0.56 | NPC326253 |
Molecular Weight   | 88.10 |
ALogP   | -2.0526 |
MLogP   | 1.68 |
XLogP   | -0.626 |
HDA   | 2 |
HBD   | 2 |
Rotatable Bonds   | 5 |
TPSA   | 52.04 |
RO5 Violation   | 0 |