Drug Information| Drug ID: | NPD9510 |
| Drug Name: | Pyridoxal |
| Molecular Formula: | C8H9NO3 |
| Canonical SMILES: | O=Cc1c(CO)cnc(c1O)C |
| Standard InCHI: | "InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3" |
| Standard InCHIKey: | RADKZDMFGJYCBB-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 3 |
| Max Developmental Stage Source: | DrugBank |
Structural Similarity Between NPASS Natural Products and NPD9510Similarity 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 | NPC52831 |
| High Similarity | 1.0 | NPC607888 |
| High Similarity | 0.9677 | NPC325705 |
| Remote Similarity | 0.6471 | NPC63562 |
| Remote Similarity | 0.6471 | NPC269919 |
| Remote Similarity | 0.6471 | NPC611988 |
| Remote Similarity | 0.6286 | NPC132680 |
| Remote Similarity | 0.6216 | NPC327113 |
| Remote Similarity | 0.5946 | NPC63338 |
| Remote Similarity | 0.5946 | NPC611925 |
| Remote Similarity | 0.5789 | NPC322976 |
| Remote Similarity | 0.5789 | NPC324203 |
| Remote Similarity | 0.575 | NPC263439 |
| Remote Similarity | 0.5227 | NPC36498 |
| Remote Similarity | 0.5227 | NPC612052 |
| TTD | |
| DrugBank | DB00147 |
| ChEMBL | CHEMBL102970 |
| IUPHAR/BPS | |
| PharmaGKB | PA164749166 |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | 17310 |
| CAS Number | 66-72-8 |
| Molecular Weight | 167.06 |
| ALogP | -0.6619 |
| MLogP | 1.9 |
| XLogP | -0.006 |
| HDA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| TPSA | 70.42 |
| RO5 Violation | 0 |