Drug Information| Drug ID: | NPD602 |
| Drug Name: | Orciprenaline |
| Molecular Formula: | C11H17NO3 |
| Canonical SMILES: | OC(c1cc(O)cc(c1)O)CNC(C)C |
| Standard InCHI: | "InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3" |
| Standard InCHIKey: | LMOINURANNBYCM-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | TTD; ChEMBL; IUPHAR/BPS |
Structural Similarity Between NPASS Natural Products and NPD602Similarity 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 |
|---|---|---|
| Intermediate Similarity | 0.7059 | NPC322366 |
| Intermediate Similarity | 0.7059 | NPC609548 |
| Remote Similarity | 0.6216 | NPC483291 |
| Remote Similarity | 0.6216 | NPC611998 |
| Molecular Weight | 211.12 |
| ALogP | -1.7879 |
| MLogP | 2.23 |
| XLogP | 0.384 |
| HDA | 2 |
| HBD | 4 |
| Rotatable Bonds | 9 |
| TPSA | 72.72 |
| RO5 Violation | 0 |