Drug ID:   | NPD8221 |
Drug Name:   | |
Molecular Formula:   | C3H8BrN |
Canonical SMILES:   | NCCCBr |
Standard InCHI:   | InChI=1S/C3H8BrN/c4-2-1-3-5/h1-3,5H2 |
Standard InCHIKey:   | ZTGQZSKPSJUEBU-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 |
---|---|---|
Remote Similarity | 0.6957 | NPC309715 |
Remote Similarity | 0.6667 | NPC27869 |
Remote Similarity | 0.6667 | NPC309330 |
Remote Similarity | 0.6667 | NPC28081 |
Remote Similarity | 0.6154 | NPC306277 |
Remote Similarity | 0.6154 | NPC318947 |
Remote Similarity | 0.5926 | NPC125872 |
Remote Similarity | 0.5926 | NPC83032 |
Molecular Weight   | 136.98 |
ALogP   | -0.1259 |
MLogP   | 1.57 |
XLogP   | 0.895 |
HDA   | 1 |
HBD   | 1 |
Rotatable Bonds   | 4 |
TPSA   | 26.02 |
RO5 Violation   | 0 |