Drug ID:   | NPD9652 |
Drug Name:   | Sedormid |
Molecular Formula:   | C9H16N2O2 |
Canonical SMILES:   | C=CCC(C(=NC(=N)O)O)C(C)C |
Standard InCHI:   | InChI=1S/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13) |
Standard InCHIKey:   | KSUUMAWCGDNLFK-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 | 0.7258 | NPC21848 |
Intermediate Similarity | 0.7258 | NPC124849 |
Remote Similarity | 0.625 | NPC210999 |
Remote Similarity | 0.6167 | NPC261571 |
Remote Similarity | 0.6066 | NPC49494 |
Remote Similarity | 0.6066 | NPC188341 |
Remote Similarity | 0.6032 | NPC242930 |
Remote Similarity | 0.5938 | NPC4881 |
Remote Similarity | 0.5932 | NPC91044 |
Remote Similarity | 0.5806 | NPC195986 |
Remote Similarity | 0.5781 | NPC471992 |
Remote Similarity | 0.5769 | NPC314854 |
Remote Similarity | 0.5769 | NPC313911 |
Remote Similarity | 0.5758 | NPC321030 |
Remote Similarity | 0.5758 | NPC325734 |
Remote Similarity | 0.5738 | NPC307435 |
Remote Similarity | 0.5738 | NPC267692 |
Remote Similarity | 0.5714 | NPC303672 |
Remote Similarity | 0.5672 | NPC329003 |
Remote Similarity | 0.5672 | NPC325550 |
Remote Similarity | 0.5672 | NPC326524 |
Remote Similarity | 0.5667 | NPC87359 |
Remote Similarity | 0.5667 | NPC180402 |
Remote Similarity | 0.5652 | NPC477106 |
Remote Similarity | 0.5645 | NPC54542 |
Remote Similarity | 0.5645 | NPC243539 |
Remote Similarity | 0.5645 | NPC267340 |
Remote Similarity | 0.5645 | NPC145032 |
Remote Similarity | 0.5645 | NPC304223 |
Remote Similarity | 0.5625 | NPC13011 |
Remote Similarity | 0.5625 | NPC124382 |
Molecular Weight   | 184.12 |
ALogP   | 0.9071 |
MLogP   | 2.01 |
XLogP   | 2.213 |
HDA   | 4 |
HBD   | 3 |
Rotatable Bonds   | 9 |
TPSA   | 76.67 |
RO5 Violation   | 0 |