Drug Information| Drug ID: | NPD9355 |
| Drug Name: | Mimosine |
| Molecular Formula: | C8H10N2O4 |
| Canonical SMILES: | OC(=O)[C@H](Cn1ccc(=O)c(c1)O)N |
| Standard InCHI: | "InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1" |
| Standard InCHIKey: | WZNJWVWKTVETCG-YFKPBYRVSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | DrugBank |
Structural Similarity Between NPASS Natural Products and NPD9355Similarity 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 | NPC126293 |
| High Similarity | 1.0 | NPC44916 |
| High Similarity | 1.0 | NPC604004 |
| Remote Similarity | 0.6341 | NPC514039 |
| TTD | DNC000947 |
| DrugBank | DB01055 |
| ChEMBL | CHEMBL245416 |
| IUPHAR/BPS | |
| PharmaGKB | PA164752445 |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | 29063 |
| CAS Number | 500-44-7 |
| Molecular Weight | 198.06 |
| ALogP | -2.162 |
| MLogP | 1.68 |
| XLogP | -2.372 |
| HDA | 6 |
| HBD | 3 |
| Rotatable Bonds | 6 |
| TPSA | 103.86 |
| RO5 Violation | 0 |