Drug ID:   | NPD9554 |
Drug Name:   | Gemcitabine |
Molecular Formula:   | C9H11F2N3O4 |
Canonical SMILES:   | OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(=N)nc1O |
Standard InCHI:   | InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 |
Standard InCHIKey:   | SDUQYLNIPVEERB-QPPQHZFASA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD; ChEMBL; IUPHAR/BPS |
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 | 0.9506 | NPC229249 |
High Similarity | 0.9167 | NPC190334 |
High Similarity | 0.9167 | NPC62927 |
High Similarity | 0.8556 | NPC329384 |
Intermediate Similarity | 0.8462 | NPC280946 |
Intermediate Similarity | 0.8462 | NPC226769 |
Intermediate Similarity | 0.8462 | NPC6166 |
Intermediate Similarity | 0.837 | NPC90240 |
Intermediate Similarity | 0.837 | NPC120887 |
Intermediate Similarity | 0.828 | NPC328779 |
Intermediate Similarity | 0.8202 | NPC328806 |
Intermediate Similarity | 0.8105 | NPC328914 |
Intermediate Similarity | 0.764 | NPC106780 |
Intermediate Similarity | 0.7391 | NPC89051 |
Intermediate Similarity | 0.7391 | NPC43246 |
Intermediate Similarity | 0.7158 | NPC315063 |
Intermediate Similarity | 0.7083 | NPC324390 |
Intermediate Similarity | 0.7011 | NPC315806 |
Intermediate Similarity | 0.701 | NPC322594 |
Intermediate Similarity | 0.701 | NPC320249 |
Remote Similarity | 0.6869 | NPC36985 |
Remote Similarity | 0.6869 | NPC17892 |
Remote Similarity | 0.6854 | NPC469972 |
Remote Similarity | 0.6809 | NPC112842 |
Remote Similarity | 0.6809 | NPC71339 |
Remote Similarity | 0.68 | NPC283698 |
Remote Similarity | 0.68 | NPC73765 |
Remote Similarity | 0.6696 | NPC313813 |
Remote Similarity | 0.6598 | NPC163352 |
Remote Similarity | 0.6598 | NPC210456 |
Remote Similarity | 0.6465 | NPC171116 |
Remote Similarity | 0.6413 | NPC329077 |
Remote Similarity | 0.6344 | NPC325902 |
Remote Similarity | 0.6337 | NPC327344 |
Remote Similarity | 0.6214 | NPC318166 |
Remote Similarity | 0.6214 | NPC324516 |
Remote Similarity | 0.6182 | NPC329277 |
Remote Similarity | 0.6154 | NPC317639 |
Remote Similarity | 0.6111 | NPC318142 |
Remote Similarity | 0.6071 | NPC149843 |
Remote Similarity | 0.6071 | NPC155087 |
Remote Similarity | 0.5918 | NPC319753 |
Remote Similarity | 0.59 | NPC325723 |
Remote Similarity | 0.5868 | NPC245534 |
Molecular Weight   | 263.07 |
ALogP   | -1.386 |
MLogP   | 1.46 |
XLogP   | 0.518 |
HDA   | 7 |
HBD   | 4 |
Rotatable Bonds   | 7 |
TPSA   | 109.37 |
RO5 Violation   | 0 |