Drug Information| Drug ID: | NPD9020 |
| Drug Name: | Vitamin U |
| Molecular Formula: | C6H13NO2S.ClH |
| Canonical SMILES: | N[C@H](C(=O)[O-])CC[S+](C)C.Cl |
| Standard InCHI: | "InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1" |
| Standard InCHIKey: | MYGVPKMVGSXPCQ-JEDNCBNOSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9020Similarity 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 | NPC143741 |
| High Similarity | 0.9524 | NPC198196 |
| Remote Similarity | 0.6522 | NPC317541 |
| Remote Similarity | 0.6522 | NPC245028 |
| Remote Similarity | 0.5357 | NPC489880 |
| Remote Similarity | 0.52 | NPC317912 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 163.07 |
| ALogP | -1.8964 |
| MLogP | 1.68 |
| XLogP | -2.061 |
| HDA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| TPSA | 66.15 |
| RO5 Violation | 0 |