Drug ID:   | NPD8990 |
Drug Name:   | |
Molecular Formula:   | C6H12O2 |
Canonical SMILES:   | CCC(C(=O)[O-])(C)C |
Standard InCHI:   | InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)/p-1 |
Standard InCHIKey:   | VUAXHMVRKOTJKP-UHFFFAOYSA-M |
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 |
---|---|---|
Intermediate Similarity | 0.7931 | NPC61066 |
Intermediate Similarity | 0.7931 | NPC122768 |
Intermediate Similarity | 0.7931 | NPC151140 |
Intermediate Similarity | 0.7931 | NPC104195 |
Intermediate Similarity | 0.7778 | NPC28246 |
Intermediate Similarity | 0.7667 | NPC21374 |
Intermediate Similarity | 0.75 | NPC314668 |
Intermediate Similarity | 0.75 | NPC149209 |
Intermediate Similarity | 0.7419 | NPC280532 |
Intermediate Similarity | 0.7241 | NPC143211 |
Intermediate Similarity | 0.7188 | NPC168714 |
Intermediate Similarity | 0.7188 | NPC41007 |
Intermediate Similarity | 0.7188 | NPC178643 |
Intermediate Similarity | 0.7188 | NPC35371 |
Intermediate Similarity | 0.7037 | NPC8187 |
Intermediate Similarity | 0.7037 | NPC203105 |
Intermediate Similarity | 0.7 | NPC281943 |
Intermediate Similarity | 0.7 | NPC317739 |
Remote Similarity | 0.697 | NPC307027 |
Remote Similarity | 0.6897 | NPC230726 |
Remote Similarity | 0.6897 | NPC166804 |
Remote Similarity | 0.6897 | NPC211250 |
Remote Similarity | 0.6774 | NPC174368 |
Remote Similarity | 0.6774 | NPC180423 |
Remote Similarity | 0.6765 | NPC316685 |
Remote Similarity | 0.6562 | NPC302611 |
Remote Similarity | 0.6552 | NPC41485 |
Remote Similarity | 0.6552 | NPC3693 |
Remote Similarity | 0.6552 | NPC32280 |
Remote Similarity | 0.6389 | NPC14608 |
Remote Similarity | 0.6389 | NPC252843 |
Remote Similarity | 0.6364 | NPC12904 |
Remote Similarity | 0.6364 | NPC328569 |
Remote Similarity | 0.6333 | NPC201132 |
Remote Similarity | 0.6296 | NPC260610 |
Remote Similarity | 0.625 | NPC127696 |
Remote Similarity | 0.625 | NPC292641 |
Remote Similarity | 0.625 | NPC248139 |
Remote Similarity | 0.6216 | NPC325454 |
Remote Similarity | 0.6216 | NPC38930 |
Remote Similarity | 0.6207 | NPC110107 |
Remote Similarity | 0.6176 | NPC175342 |
Remote Similarity | 0.6176 | NPC286695 |
Remote Similarity | 0.6176 | NPC108238 |
Remote Similarity | 0.6129 | NPC248233 |
Remote Similarity | 0.6129 | NPC283626 |
Remote Similarity | 0.6071 | NPC181153 |
Remote Similarity | 0.6071 | NPC222945 |
Remote Similarity | 0.6071 | NPC83723 |
Remote Similarity | 0.6061 | NPC320981 |
Remote Similarity | 0.6061 | NPC198126 |
Remote Similarity | 0.6053 | NPC222792 |
Remote Similarity | 0.6053 | NPC3531 |
Remote Similarity | 0.6053 | NPC316217 |
Remote Similarity | 0.6 | NPC325102 |
Remote Similarity | 0.6 | NPC289974 |
Remote Similarity | 0.6 | NPC304927 |
Remote Similarity | 0.6 | NPC227197 |
Remote Similarity | 0.6 | NPC307594 |
Remote Similarity | 0.6 | NPC154396 |
Remote Similarity | 0.6 | NPC127142 |
Remote Similarity | 0.6 | NPC57499 |
Remote Similarity | 0.6 | NPC7814 |
Remote Similarity | 0.5938 | NPC236709 |
Remote Similarity | 0.5938 | NPC234005 |
Remote Similarity | 0.5938 | NPC55956 |
Remote Similarity | 0.5926 | NPC37493 |
Remote Similarity | 0.5882 | NPC228727 |
Remote Similarity | 0.5882 | NPC212144 |
Remote Similarity | 0.5862 | NPC185768 |
Remote Similarity | 0.5862 | NPC23508 |
Remote Similarity | 0.5862 | NPC33928 |
Remote Similarity | 0.5833 | NPC155872 |
Remote Similarity | 0.5833 | NPC156630 |
Remote Similarity | 0.5833 | NPC168052 |
Remote Similarity | 0.5833 | NPC191084 |
Remote Similarity | 0.5833 | NPC250870 |
Remote Similarity | 0.5806 | NPC127134 |
Remote Similarity | 0.575 | NPC248763 |
Remote Similarity | 0.575 | NPC325452 |
Remote Similarity | 0.5714 | NPC99700 |
Remote Similarity | 0.5714 | NPC94196 |
Remote Similarity | 0.5714 | NPC18224 |
Remote Similarity | 0.5714 | NPC322892 |
Remote Similarity | 0.5714 | NPC125575 |
Remote Similarity | 0.5714 | NPC141986 |
Remote Similarity | 0.5714 | NPC328710 |
Remote Similarity | 0.5714 | NPC217218 |
Remote Similarity | 0.5676 | NPC155263 |
Remote Similarity | 0.5676 | NPC80641 |
Remote Similarity | 0.5676 | NPC80396 |
Remote Similarity | 0.5676 | NPC321699 |
Remote Similarity | 0.5676 | NPC154642 |
Remote Similarity | 0.5676 | NPC5505 |
Remote Similarity | 0.5676 | NPC229838 |
Remote Similarity | 0.5667 | NPC91093 |
Remote Similarity | 0.5667 | NPC30338 |
Remote Similarity | 0.5667 | NPC8368 |
Remote Similarity | 0.5641 | NPC81263 |
Remote Similarity | 0.5625 | NPC100997 |
Remote Similarity | 0.561 | NPC310220 |
Molecular Weight   | 115.08 |
ALogP   | 0.3035 |
MLogP   | 1.9 |
XLogP   | 0.755 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 6 |
TPSA   | 40.13 |
RO5 Violation   | 0 |