Drug ID:   | NPD9191 |
Drug Name:   | |
Molecular Formula:   | C7H10O2 |
Canonical SMILES:   | C#CC(OC(=O)C)(C)C |
Standard InCHI:   | InChI=1S/C7H10O2/c1-5-7(3,4)9-6(2)8/h1H,2-4H3 |
Standard InCHIKey:   | HBSFTVGBQDJTAW-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
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 |
---|---|---|
Intermediate Similarity | 0.7143 | NPC203105 |
Intermediate Similarity | 0.7 | NPC201132 |
Intermediate Similarity | 0.7 | NPC211250 |
Intermediate Similarity | 0.7 | NPC127134 |
Remote Similarity | 0.6897 | NPC110107 |
Remote Similarity | 0.6667 | NPC41485 |
Remote Similarity | 0.6667 | NPC37493 |
Remote Similarity | 0.6667 | NPC3693 |
Remote Similarity | 0.6667 | NPC32280 |
Remote Similarity | 0.6562 | NPC88135 |
Remote Similarity | 0.6562 | NPC281943 |
Remote Similarity | 0.6562 | NPC317739 |
Remote Similarity | 0.6552 | NPC23508 |
Remote Similarity | 0.6552 | NPC8187 |
Remote Similarity | 0.6452 | NPC166804 |
Remote Similarity | 0.6364 | NPC127696 |
Remote Similarity | 0.625 | NPC248233 |
Remote Similarity | 0.625 | NPC143211 |
Remote Similarity | 0.6176 | NPC21374 |
Remote Similarity | 0.6176 | NPC5934 |
Remote Similarity | 0.6129 | NPC28246 |
Remote Similarity | 0.6 | NPC281883 |
Remote Similarity | 0.6 | NPC212144 |
Remote Similarity | 0.5938 | NPC230726 |
Remote Similarity | 0.5938 | NPC314668 |
Remote Similarity | 0.5862 | NPC260610 |
Remote Similarity | 0.5833 | NPC41007 |
Remote Similarity | 0.5833 | NPC168714 |
Remote Similarity | 0.5833 | NPC35371 |
Remote Similarity | 0.5833 | NPC178643 |
Remote Similarity | 0.575 | NPC474205 |
Remote Similarity | 0.575 | NPC225963 |
Remote Similarity | 0.5714 | NPC328688 |
Remote Similarity | 0.5714 | NPC265882 |
Remote Similarity | 0.5714 | NPC137050 |
Remote Similarity | 0.5714 | NPC302611 |
Remote Similarity | 0.5625 | NPC35155 |
Molecular Weight   | 126.07 |
ALogP   | 1.2778 |
MLogP   | 2.01 |
XLogP   | 1.145 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 5 |
TPSA   | 26.3 |
RO5 Violation   | 0 |