Drug Information| Drug ID: | NPD571 |
| Drug Name: | Talbutal |
| Molecular Formula: | C11H16N2O3 |
| Canonical SMILES: | CCC(C1(CC=C)C(=NC(=O)N=C1O)O)C |
| Standard InCHI: | InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16) |
| Standard InCHIKey: | BJVVMKUXKQHWJK-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD571Similarity 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.
Similar Natural Products 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 |
|---|---|---|
| High Similarity | 0.9649 | NPC124849 |
| High Similarity | 0.9649 | NPC21848 |
| Remote Similarity | 0.6203 | NPC471597 |
| Remote Similarity | 0.6173 | NPC224072 |
| Remote Similarity | 0.5968 | NPC180402 |
| Remote Similarity | 0.5968 | NPC87359 |
| Remote Similarity | 0.5846 | NPC137327 |
| Remote Similarity | 0.5821 | NPC242930 |
| Remote Similarity | 0.5797 | NPC325734 |
| Remote Similarity | 0.5797 | NPC210999 |
| Remote Similarity | 0.5783 | NPC39966 |
| Remote Similarity | 0.5735 | NPC39068 |
| Remote Similarity | 0.5625 | NPC62755 |
| TTD | DAP000670 |
| DrugBank | DB00306 |
| ChEMBL | CHEMBL1200802 |
| IUPHAR/BPS | |
| PharmaGKB | PA164779051 |
| KEGG Drug | D06887 |
| PubChem CID | 8275 |
| ChEBI | 134923 |
| CAS Number | 115-44-6 |
| Molecular Weight | 224.12 |
| ALogP | -0.5051 |
| MLogP | 2.12 |
| XLogP | 2.703 |
| HDA | 5 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| TPSA | 82.25 |
| RO5 Violation | 0 |