Drug ID:   | NPD349 |
Drug Name:   | Dexpramipexole Dihydrochloride |
Molecular Formula:   | C10H17N3S.2ClH.H2O |
Canonical SMILES:   | CCCN[C@@H]1CCc2c(C1)sc(=N)[nH]2.O.Cl.Cl |
Standard InCHI:   | InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m1.../s1 |
Standard InCHIKey:   | APVQOOKHDZVJEX-LSBIWMFESA-N |
Max Developmental Stage:   | Phase 2 |
Max Developmental Stage Source:   | ChEMBL |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Remote Similarity | 0.5814 | NPC57599 |
Molecular Weight   | 211.11 |
ALogP   | -0.2661 |
MLogP   | 2.12 |
XLogP   | 1.571 |
HDA   | 3 |
HBD   | 3 |
Rotatable Bonds   | 4 |
TPSA   | 73.21 |
RO5 Violation   | 0 |