Drug Information| Drug ID: | NPD478 |
| Drug Name: | |
| Molecular Formula: | C11H12N2O |
| Canonical SMILES: | O[C@@H]1CCN2C1=Nc1ccccc1C2 |
| Standard InCHI: | "InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1" |
| Standard InCHIKey: | YIICVSCAKJMMDJ-SNVBAGLBSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD478Similarity 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 | NPC328683 |
| High Similarity | 1.0 | NPC283130 |
| High Similarity | 1.0 | NPC574620 |
| High Similarity | 1.0 | NPC603038 |
| High Similarity | 1.0 | NPC606391 |
| Remote Similarity | 0.68 | NPC318360 |
| Remote Similarity | 0.68 | NPC142606 |
| Remote Similarity | 0.68 | NPC531246 |
| Remote Similarity | 0.58 | NPC164802 |
| Remote Similarity | 0.58 | NPC603745 |
| Remote Similarity | 0.5577 | NPC533948 |
| Remote Similarity | 0.5577 | NPC608082 |
| Remote Similarity | 0.5263 | NPC499856 |
| TTD | DNAP001595 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 442929 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 188.09 |
| ALogP | -1.3588 |
| MLogP | 2.34 |
| XLogP | 2.268 |
| HDA | 3 |
| HBD | 1 |
| Rotatable Bonds | 1 |
| TPSA | 35.83 |
| RO5 Violation | 0 |