Drug ID:   | NPD501 |
Drug Name:   | Brivudine |
Molecular Formula:   | C11H13BrN2O5 |
Canonical SMILES:   | Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)nc1O |
Standard InCHI:   | InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1 |
Standard InCHIKey:   | ODZBBRURCPAEIQ-PIXDULNESA-N |
Max Developmental Stage:   | Phase 1 |
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 |
---|---|---|
High Similarity | 0.8736 | NPC112842 |
High Similarity | 0.8736 | NPC71339 |
Intermediate Similarity | 0.8444 | NPC163352 |
Intermediate Similarity | 0.8444 | NPC210456 |
Intermediate Similarity | 0.8409 | NPC106780 |
Intermediate Similarity | 0.8261 | NPC171116 |
Intermediate Similarity | 0.8132 | NPC89051 |
Intermediate Similarity | 0.8132 | NPC43246 |
Intermediate Similarity | 0.8085 | NPC327344 |
Intermediate Similarity | 0.7917 | NPC324516 |
Intermediate Similarity | 0.7917 | NPC318166 |
Intermediate Similarity | 0.7789 | NPC324390 |
Intermediate Similarity | 0.7708 | NPC322594 |
Intermediate Similarity | 0.7708 | NPC320249 |
Intermediate Similarity | 0.7653 | NPC317639 |
Intermediate Similarity | 0.7551 | NPC36985 |
Intermediate Similarity | 0.7551 | NPC17892 |
Intermediate Similarity | 0.75 | NPC315063 |
Intermediate Similarity | 0.7475 | NPC73765 |
Intermediate Similarity | 0.7475 | NPC283698 |
Intermediate Similarity | 0.7253 | NPC325902 |
Intermediate Similarity | 0.7143 | NPC329077 |
Remote Similarity | 0.6869 | NPC328806 |
Remote Similarity | 0.6804 | NPC229249 |
Remote Similarity | 0.6789 | NPC329277 |
Remote Similarity | 0.6735 | NPC325723 |
Remote Similarity | 0.6667 | NPC149843 |
Remote Similarity | 0.6667 | NPC155087 |
Remote Similarity | 0.66 | NPC190334 |
Remote Similarity | 0.66 | NPC62927 |
Remote Similarity | 0.6598 | NPC319753 |
Remote Similarity | 0.6579 | NPC478024 |
Remote Similarity | 0.6341 | NPC315058 |
Remote Similarity | 0.6226 | NPC329384 |
Remote Similarity | 0.619 | NPC313962 |
Remote Similarity | 0.6168 | NPC226769 |
Remote Similarity | 0.6168 | NPC6166 |
Remote Similarity | 0.6168 | NPC280946 |
Remote Similarity | 0.6111 | NPC120887 |
Remote Similarity | 0.6111 | NPC90240 |
Remote Similarity | 0.6055 | NPC328779 |
Remote Similarity | 0.596 | NPC316123 |
Remote Similarity | 0.5946 | NPC328914 |
Remote Similarity | 0.5938 | NPC315806 |
Remote Similarity | 0.592 | NPC325750 |
Remote Similarity | 0.5873 | NPC284651 |
TTD   | DNCL002755 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 446727 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 332.00 |
ALogP   | -1.5664 |
MLogP   | 1.79 |
XLogP   | 0.137 |
HDA   | 7 |
HBD   | 3 |
Rotatable Bonds   | 7 |
TPSA   | 102.59 |
RO5 Violation   | 0 |