Drug Information| Drug ID: | NPD8236 |
| Drug Name: | Calcium Glycerophosphate |
| Molecular Formula: | C3H9O6P.Ca |
| Canonical SMILES: | OCC(COP(=O)([O-])[O-])O.[Ca+2] |
| Standard InCHI: | "InChI=1S/C3H9O6P.Ca/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2" |
| Standard InCHIKey: | IWIRHXNCFWGFJE-UHFFFAOYSA-L |
| Max Developmental Stage: | Phase 1 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD8236Similarity 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 | NPC321909 |
| Remote Similarity | 0.5652 | NPC319485 |
| Remote Similarity | 0.5417 | NPC325426 |
| Remote Similarity | 0.5333 | NPC81384 |
| Remote Similarity | 0.5333 | NPC611689 |
| Remote Similarity | 0.5238 | NPC133233 |
| Remote Similarity | 0.5185 | NPC323222 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 170 |
| ALogP | -2.6995 |
| MLogP | 1.02 |
| XLogP | -3.109 |
| HDA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| TPSA | 122.69 |
| RO5 Violation | 0 |