Drug ID:   | NPD9215 |
Drug Name:   | Methylpropylpropanediol Dinitrate |
Molecular Formula:   | C7H14N2O6 |
Canonical SMILES:   | CCCC(ON(=O)=O)(CCON(=O)=O)C |
Standard InCHI:   | InChI=1S/C7H14N2O6/c1-3-4-7(2,15-9(12)13)5-6-14-8(10)11/h3-6H2,1-2H3 |
Standard InCHIKey:   | SNMKANWYFGWYCK-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 |
---|---|---|
Remote Similarity | 0.6571 | NPC190117 |
Remote Similarity | 0.6 | NPC84750 |
Remote Similarity | 0.5957 | NPC85078 |
Remote Similarity | 0.5676 | NPC474048 |
Molecular Weight   | 222.09 |
ALogP   | -0.1313 |
MLogP   | 1.35 |
XLogP   | 2.858 |
HDA   | 0 |
HBD   | 0 |
Rotatable Bonds   | 10 |
TPSA   | 110.1 |
RO5 Violation   | 0 |