Drug Information| Drug ID: | NPD9219 |
| Drug Name: | |
| Molecular Formula: | C7H14O6 |
| Canonical SMILES: | COC1[C@H](O)[C@@H](O)C([C@@H]([C@H]1O)O)O |
| Standard InCHI: | "InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1" |
| Standard InCHIKey: | DSCFFEYYQKSRSV-MBXCVVGISA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9219Similarity 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 | NPC50366 |
| High Similarity | 1.0 | NPC1148 |
| High Similarity | 1.0 | NPC205014 |
| High Similarity | 1.0 | NPC157857 |
| High Similarity | 1.0 | NPC200015 |
| High Similarity | 1.0 | NPC159668 |
| High Similarity | 1.0 | NPC139053 |
| High Similarity | 1.0 | NPC36132 |
| High Similarity | 1.0 | NPC236271 |
| High Similarity | 1.0 | NPC207656 |
| High Similarity | 1.0 | NPC107091 |
| High Similarity | 1.0 | NPC149259 |
| High Similarity | 1.0 | NPC174356 |
| High Similarity | 1.0 | NPC166845 |
| High Similarity | 1.0 | NPC244501 |
| High Similarity | 1.0 | NPC141032 |
| High Similarity | 1.0 | NPC126571 |
| High Similarity | 1.0 | NPC112748 |
| High Similarity | 1.0 | NPC25748 |
| High Similarity | 1.0 | NPC61179 |
| High Similarity | 1.0 | NPC242095 |
| High Similarity | 1.0 | NPC145680 |
| High Similarity | 1.0 | NPC245179 |
| High Similarity | 1.0 | NPC603850 |
| High Similarity | 1.0 | NPC506839 |
| High Similarity | 1.0 | NPC542886 |
| Remote Similarity | 0.65 | NPC166658 |
| Remote Similarity | 0.65 | NPC86931 |
| Remote Similarity | 0.6087 | NPC606996 |
| Remote Similarity | 0.6087 | NPC556919 |
| Remote Similarity | 0.6087 | NPC587013 |
| Remote Similarity | 0.5238 | NPC555243 |
| TTD | DNAP001669 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 151108 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 194.08 |
| ALogP | -2.6557 |
| MLogP | 1.57 |
| XLogP | -1.797 |
| HDA | 6 |
| HBD | 5 |
| Rotatable Bonds | 7 |
| TPSA | 110.38 |
| RO5 Violation | 0 |