Drug Information| Drug ID: | NPD230 |
| Drug Name: | Propyl Gallate |
| Molecular Formula: | C10H12O5 |
| Canonical SMILES: | CCCOC(=O)c1cc(O)c(c(c1)O)O |
| Standard InCHI: | "InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3" |
| Standard InCHIKey: | ZTHYODDOHIVTJV-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 1 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD230Similarity 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 | NPC304929 |
| High Similarity | 1.0 | NPC607867 |
| Intermediate Similarity | 0.8182 | NPC156124 |
| Intermediate Similarity | 0.7742 | NPC1321 |
| Intermediate Similarity | 0.7742 | NPC602918 |
| Intermediate Similarity | 0.7714 | NPC585157 |
| Intermediate Similarity | 0.7714 | NPC604243 |
| Intermediate Similarity | 0.75 | NPC156892 |
| Intermediate Similarity | 0.75 | NPC602621 |
| Intermediate Similarity | 0.7059 | NPC522810 |
| Remote Similarity | 0.625 | NPC264145 |
| Remote Similarity | 0.625 | NPC602173 |
| Remote Similarity | 0.6216 | NPC128792 |
| Remote Similarity | 0.6216 | NPC161420 |
| Remote Similarity | 0.6176 | NPC503673 |
| Remote Similarity | 0.6111 | NPC94298 |
| Remote Similarity | 0.6111 | NPC604219 |
| Remote Similarity | 0.5581 | NPC154401 |
| Remote Similarity | 0.5556 | NPC18646 |
| Remote Similarity | 0.5556 | NPC533827 |
| Remote Similarity | 0.5476 | NPC225346 |
| Remote Similarity | 0.5429 | NPC609301 |
| Remote Similarity | 0.5405 | NPC226855 |
| Remote Similarity | 0.5227 | NPC553260 |
| Remote Similarity | 0.5227 | NPC610546 |
| Remote Similarity | 0.5217 | NPC230001 |
| Remote Similarity | 0.5111 | NPC226738 |
| Remote Similarity | 0.5111 | NPC24071 |
| Remote Similarity | 0.5106 | NPC506390 |
| Remote Similarity | 0.5102 | NPC221249 |
| Remote Similarity | 0.5102 | NPC501609 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 212.07 |
| ALogP | -1.6971 |
| MLogP | 2.01 |
| XLogP | 1.104 |
| HDA | 2 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| TPSA | 86.99 |
| RO5 Violation | 0 |