Drug Information| Drug ID: | NPD8859 |
| Drug Name: | Histamine Dihydrochloride |
| Molecular Formula: | C5H9N3.2ClH |
| Canonical SMILES: | NCCc1cnc[nH]1.Cl.Cl |
| Standard InCHI: | "InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H" |
| Standard InCHIKey: | PPZMYIBUHIPZOS-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD8859Similarity 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 | 0.96 | NPC111132 |
| Remote Similarity | 0.6857 | NPC490332 |
| Remote Similarity | 0.6129 | NPC571634 |
| Remote Similarity | 0.5429 | NPC180462 |
| Remote Similarity | 0.5312 | NPC111131 |
| Remote Similarity | 0.5312 | NPC326059 |
| Remote Similarity | 0.5263 | NPC94930 |
| Remote Similarity | 0.5152 | NPC510633 |
| Remote Similarity | 0.5152 | NPC604266 |
| Remote Similarity | 0.5135 | NPC326518 |
| Remote Similarity | 0.5135 | NPC547455 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 111.08 |
| ALogP | -1.4467 |
| MLogP | 1.68 |
| XLogP | -0.453 |
| HDA | 3 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| TPSA | 54.7 |
| RO5 Violation | 0 |