Drug ID:   | NPD8613 |
Drug Name:   | Acetylglycinamide Chloral Hydrate |
Molecular Formula:   | C4H8N2O2.C2H3Cl3O2 |
Canonical SMILES:   | OC(C(Cl)(Cl)Cl)O.CC(=NCC(=N)O)O |
Standard InCHI:   | InChI=1S/C4H8N2O2.C2H3Cl3O2/c1-3(7)6-2-4(5)8;3-2(4,5)1(6)7/h2H2,1H3,(H2,5,8)(H,6,7);1,6-7H |
Standard InCHIKey:   | IYWCBBFJDGWEAZ-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 | 0.8125 | NPC328698 |
Intermediate Similarity | 0.7714 | NPC69179 |
Intermediate Similarity | 0.7222 | NPC25237 |
Intermediate Similarity | 0.7143 | NPC318463 |
Intermediate Similarity | 0.7059 | NPC260324 |
Remote Similarity | 0.6786 | NPC85447 |
Remote Similarity | 0.6667 | NPC297220 |
Remote Similarity | 0.6667 | NPC321202 |
Remote Similarity | 0.6562 | NPC290188 |
Remote Similarity | 0.65 | NPC319114 |
Remote Similarity | 0.641 | NPC327250 |
Remote Similarity | 0.6364 | NPC254685 |
Remote Similarity | 0.6341 | NPC27836 |
Remote Similarity | 0.6222 | NPC328378 |
Remote Similarity | 0.6061 | NPC322649 |
Remote Similarity | 0.6 | NPC319972 |
Remote Similarity | 0.6 | NPC325909 |
Remote Similarity | 0.6 | NPC165568 |
Remote Similarity | 0.5946 | NPC328729 |
Remote Similarity | 0.5909 | NPC141953 |
Remote Similarity | 0.5909 | NPC153556 |
Remote Similarity | 0.5882 | NPC136014 |
Remote Similarity | 0.5833 | NPC95174 |
Remote Similarity | 0.5806 | NPC13890 |
Remote Similarity | 0.5745 | NPC319175 |
Remote Similarity | 0.5714 | NPC316889 |
Remote Similarity | 0.5714 | NPC321118 |
Remote Similarity | 0.5676 | NPC145895 |
Remote Similarity | 0.5652 | NPC180402 |
Remote Similarity | 0.5652 | NPC87359 |
Remote Similarity | 0.56 | NPC322573 |
Molecular Weight   | 116.06 |
ALogP   | -0.3551 |
MLogP   | 1.46 |
XLogP   | -0.43 |
HDA   | 4 |
HBD   | 3 |
Rotatable Bonds   | 5 |
TPSA   | 76.67 |
RO5 Violation   | 0 |