Drug Information| Drug ID: | NPD1282 |
| Drug Name: | |
| Molecular Formula: | C14H14O3 |
| Canonical SMILES: | COC1=CC(=O)OC(C1)/C=C/c1ccccc1 |
| Standard InCHI: | "InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+" |
| Standard InCHIKey: | XEAQIWGXBXCYFX-BQYQJAHWSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD1282Similarity 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 | NPC169050 |
| High Similarity | 1.0 | NPC286608 |
| Remote Similarity | 0.6809 | NPC303671 |
| Remote Similarity | 0.6522 | NPC541990 |
| Remote Similarity | 0.6154 | NPC66063 |
| Remote Similarity | 0.6154 | NPC193484 |
| Remote Similarity | 0.6136 | NPC308619 |
| Remote Similarity | 0.6136 | NPC127491 |
| Remote Similarity | 0.6136 | NPC88648 |
| Remote Similarity | 0.6136 | NPC324835 |
| Remote Similarity | 0.6136 | NPC164201 |
| Remote Similarity | 0.5833 | NPC492744 |
| Remote Similarity | 0.5652 | NPC128491 |
| Remote Similarity | 0.5306 | NPC23453 |
| TTD | DNAP001624 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 5369129 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 230.09 |
| ALogP | 0.4444 |
| MLogP | 2.67 |
| XLogP | 4.783 |
| HDA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| TPSA | 35.53 |
| RO5 Violation | 0 |