Drug ID:   | NPD9378 |
Drug Name:   | Enbucrilate |
Molecular Formula:   | C8H11NO2 |
Canonical SMILES:   | CCCCOC(=O)C(=C)C#N |
Standard InCHI:   | InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3 |
Standard InCHIKey:   | JJJFUHOGVZWXNQ-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 | 0.7391 | NPC159773 |
Intermediate Similarity | 0.7292 | NPC312547 |
Intermediate Similarity | 0.7045 | NPC65353 |
Remote Similarity | 0.6863 | NPC68577 |
Remote Similarity | 0.6731 | NPC223675 |
Remote Similarity | 0.66 | NPC51329 |
Remote Similarity | 0.6458 | NPC281043 |
Remote Similarity | 0.64 | NPC40805 |
Remote Similarity | 0.6296 | NPC236338 |
Remote Similarity | 0.6296 | NPC15789 |
Remote Similarity | 0.6222 | NPC63354 |
Remote Similarity | 0.6111 | NPC135698 |
Remote Similarity | 0.5957 | NPC9290 |
Remote Similarity | 0.5882 | NPC190649 |
Remote Similarity | 0.5882 | NPC41409 |
Remote Similarity | 0.5849 | NPC47946 |
Remote Similarity | 0.5849 | NPC26600 |
Remote Similarity | 0.5849 | NPC172042 |
Remote Similarity | 0.58 | NPC250954 |
Remote Similarity | 0.58 | NPC203382 |
Remote Similarity | 0.58 | NPC297608 |
Remote Similarity | 0.5741 | NPC197467 |
Remote Similarity | 0.5714 | NPC166804 |
Remote Similarity | 0.5682 | NPC127696 |
Remote Similarity | 0.5652 | NPC35371 |
Remote Similarity | 0.5652 | NPC168714 |
Remote Similarity | 0.5652 | NPC41007 |
Remote Similarity | 0.5652 | NPC178643 |
Remote Similarity | 0.56 | NPC147824 |
Molecular Weight   | 153.08 |
ALogP   | -0.0576 |
MLogP   | 2.01 |
XLogP   | 1.524 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 6 |
TPSA   | 50.09 |
RO5 Violation   | 0 |