Drug Information| Drug ID: | NPD9382 |
| Drug Name: | Pyridoxine Hydrochloride |
| Molecular Formula: | C8H11NO3.ClH |
| Canonical SMILES: | OCc1c(CO)cnc(c1O)C.Cl |
| Standard InCHI: | "InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H" |
| Standard InCHIKey: | ZUFQODAHGAHPFQ-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9382Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| High Similarity | 1.0 | NPC132680 |
| High Similarity | 0.963 | NPC269919 |
| High Similarity | 0.963 | NPC611988 |
| Intermediate Similarity | 0.7097 | NPC63562 |
| Remote Similarity | 0.6765 | NPC322976 |
| Remote Similarity | 0.6765 | NPC324203 |
| Remote Similarity | 0.6571 | NPC325705 |
| Remote Similarity | 0.6471 | NPC63338 |
| Remote Similarity | 0.6471 | NPC611925 |
| Remote Similarity | 0.6286 | NPC327113 |
| Remote Similarity | 0.6286 | NPC52831 |
| Remote Similarity | 0.6286 | NPC607888 |
| Remote Similarity | 0.5789 | NPC263439 |
| Remote Similarity | 0.5116 | NPC256788 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 169.07 |
| ALogP | -0.9182 |
| MLogP | 1.9 |
| XLogP | -0.677 |
| HDA | 3 |
| HBD | 3 |
| Rotatable Bonds | 6 |
| TPSA | 73.58 |
| RO5 Violation | 0 |