Drug ID:   | NPD1979 |
Drug Name:   | Cephalothin |
Molecular Formula:   | C16H16N2O6S2 |
Canonical SMILES:   | CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N=C(Cc1cccs1)O |
Standard InCHI:   | InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1 |
Standard InCHIKey:   | XIURVHNZVLADCM-IUODEOHRSA-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 |
---|---|---|
Intermediate Similarity | 0.7613 | NPC13470 |
Intermediate Similarity | 0.7115 | NPC468984 |
Remote Similarity | 0.6941 | NPC315388 |
Remote Similarity | 0.6929 | NPC190955 |
Remote Similarity | 0.6898 | NPC143325 |
Remote Similarity | 0.6522 | NPC329961 |
Remote Similarity | 0.6522 | NPC122427 |
Remote Similarity | 0.6503 | NPC471680 |
Remote Similarity | 0.6452 | NPC165538 |
Remote Similarity | 0.6402 | NPC322878 |
Remote Similarity | 0.6392 | NPC246079 |
Remote Similarity | 0.6351 | NPC288109 |
Remote Similarity | 0.6347 | NPC283783 |
Remote Similarity | 0.6325 | NPC128237 |
Remote Similarity | 0.6325 | NPC83790 |
Remote Similarity | 0.6287 | NPC105717 |
Remote Similarity | 0.6266 | NPC300315 |
Remote Similarity | 0.6241 | NPC11466 |
Remote Similarity | 0.6228 | NPC135121 |
Remote Similarity | 0.6222 | NPC317362 |
Remote Similarity | 0.6222 | NPC317725 |
Remote Similarity | 0.6222 | NPC318930 |
Remote Similarity | 0.6222 | NPC326407 |
Remote Similarity | 0.6212 | NPC145178 |
Remote Similarity | 0.6212 | NPC475350 |
Remote Similarity | 0.6212 | NPC14877 |
Remote Similarity | 0.6205 | NPC477217 |
Remote Similarity | 0.6205 | NPC201244 |
Remote Similarity | 0.6145 | NPC314388 |
Remote Similarity | 0.6145 | NPC315283 |
Remote Similarity | 0.614 | NPC286551 |
Remote Similarity | 0.6119 | NPC251036 |
Remote Similarity | 0.6108 | NPC313867 |
Remote Similarity | 0.6108 | NPC316008 |
Remote Similarity | 0.6098 | NPC89489 |
Remote Similarity | 0.6098 | NPC77992 |
Remote Similarity | 0.6071 | NPC144780 |
Remote Similarity | 0.6071 | NPC314358 |
Remote Similarity | 0.6064 | NPC4910 |
Remote Similarity | 0.6064 | NPC329731 |
Remote Similarity | 0.6037 | NPC471264 |
Remote Similarity | 0.6037 | NPC127741 |
Remote Similarity | 0.6037 | NPC471265 |
Remote Similarity | 0.6024 | NPC269398 |
Remote Similarity | 0.6024 | NPC263493 |
Remote Similarity | 0.6023 | NPC475168 |
Remote Similarity | 0.6023 | NPC7817 |
Remote Similarity | 0.6022 | NPC161143 |
Remote Similarity | 0.6012 | NPC266741 |
Remote Similarity | 0.6 | NPC470884 |
Remote Similarity | 0.6 | NPC178662 |
Remote Similarity | 0.6 | NPC476133 |
Remote Similarity | 0.6 | NPC98424 |
Remote Similarity | 0.6 | NPC92784 |
Remote Similarity | 0.5986 | NPC120203 |
Remote Similarity | 0.5976 | NPC81026 |
Remote Similarity | 0.5969 | NPC477526 |
Remote Similarity | 0.5962 | NPC202521 |
Remote Similarity | 0.5959 | NPC184933 |
Remote Similarity | 0.5959 | NPC59827 |
Remote Similarity | 0.5957 | NPC96016 |
Remote Similarity | 0.5948 | NPC239357 |
Remote Similarity | 0.5942 | NPC166487 |
Remote Similarity | 0.5941 | NPC329761 |
Remote Similarity | 0.5941 | NPC225648 |
Remote Similarity | 0.5941 | NPC145113 |
Remote Similarity | 0.5935 | NPC475196 |
Remote Similarity | 0.5929 | NPC300455 |
Remote Similarity | 0.592 | NPC470902 |
Remote Similarity | 0.5917 | NPC209509 |
Remote Similarity | 0.5897 | NPC476990 |
Remote Similarity | 0.5893 | NPC161069 |
Remote Similarity | 0.5886 | NPC477163 |
Remote Similarity | 0.5886 | NPC6975 |
Remote Similarity | 0.5879 | NPC75498 |
Remote Similarity | 0.5867 | NPC477527 |
Remote Similarity | 0.5843 | NPC68865 |
Remote Similarity | 0.5833 | NPC472923 |
Remote Similarity | 0.5833 | NPC168113 |
Remote Similarity | 0.5829 | NPC39431 |
Remote Similarity | 0.5824 | NPC5620 |
Remote Similarity | 0.5823 | NPC252878 |
Remote Similarity | 0.5817 | NPC32356 |
Remote Similarity | 0.5811 | NPC475086 |
Remote Similarity | 0.5802 | NPC469666 |
Remote Similarity | 0.5799 | NPC139326 |
Remote Similarity | 0.5799 | NPC197682 |
Remote Similarity | 0.5799 | NPC176226 |
Remote Similarity | 0.5796 | NPC476183 |
Remote Similarity | 0.5789 | NPC273814 |
Remote Similarity | 0.5786 | NPC46427 |
Remote Similarity | 0.5774 | NPC239762 |
Remote Similarity | 0.5774 | NPC163392 |
Remote Similarity | 0.5765 | NPC476978 |
Remote Similarity | 0.5759 | NPC476281 |
Remote Similarity | 0.5759 | NPC476184 |
Remote Similarity | 0.5756 | NPC311658 |
Remote Similarity | 0.5756 | NPC138775 |
Remote Similarity | 0.5747 | NPC119481 |
Remote Similarity | 0.5742 | NPC14672 |
Remote Similarity | 0.5742 | NPC285926 |
Remote Similarity | 0.5742 | NPC470544 |
Remote Similarity | 0.5742 | NPC315276 |
Remote Similarity | 0.574 | NPC469427 |
Remote Similarity | 0.574 | NPC469426 |
Remote Similarity | 0.5738 | NPC24990 |
Remote Similarity | 0.5732 | NPC130309 |
Remote Similarity | 0.573 | NPC323336 |
Remote Similarity | 0.573 | NPC326349 |
Remote Similarity | 0.5724 | NPC475013 |
Remote Similarity | 0.5723 | NPC240848 |
Remote Similarity | 0.5714 | NPC162104 |
Remote Similarity | 0.5714 | NPC239660 |
Remote Similarity | 0.5714 | NPC106235 |
Remote Similarity | 0.5705 | NPC470545 |
Remote Similarity | 0.5698 | NPC262077 |
Remote Similarity | 0.5697 | NPC325479 |
Remote Similarity | 0.5696 | NPC302169 |
Remote Similarity | 0.5696 | NPC200964 |
Remote Similarity | 0.5693 | NPC257511 |
Remote Similarity | 0.569 | NPC473398 |
Remote Similarity | 0.569 | NPC129666 |
Remote Similarity | 0.5687 | NPC474082 |
Remote Similarity | 0.5687 | NPC175726 |
Remote Similarity | 0.5687 | NPC476278 |
Remote Similarity | 0.5682 | NPC473341 |
Remote Similarity | 0.568 | NPC476259 |
Remote Similarity | 0.5673 | NPC52748 |
Remote Similarity | 0.5669 | NPC470546 |
Remote Similarity | 0.5669 | NPC220698 |
Remote Similarity | 0.5665 | NPC319751 |
Remote Similarity | 0.5652 | NPC476241 |
Remote Similarity | 0.5652 | NPC186617 |
Remote Similarity | 0.5652 | NPC22746 |
Remote Similarity | 0.5652 | NPC476260 |
Remote Similarity | 0.5649 | NPC476048 |
Remote Similarity | 0.5645 | NPC248670 |
Remote Similarity | 0.5644 | NPC319766 |
Remote Similarity | 0.564 | NPC315266 |
Remote Similarity | 0.5632 | NPC189908 |
Remote Similarity | 0.5632 | NPC9373 |
Remote Similarity | 0.5632 | NPC471821 |
Remote Similarity | 0.5632 | NPC471820 |
Remote Similarity | 0.5629 | NPC248283 |
Remote Similarity | 0.5622 | NPC473693 |
Remote Similarity | 0.5622 | NPC475123 |
Remote Similarity | 0.5622 | NPC471568 |
Remote Similarity | 0.5622 | NPC475204 |
Remote Similarity | 0.5621 | NPC242159 |
Remote Similarity | 0.5621 | NPC313694 |
Remote Similarity | 0.5617 | NPC476125 |
Remote Similarity | 0.5617 | NPC476179 |
Remote Similarity | 0.5613 | NPC33742 |
Remote Similarity | 0.561 | NPC473322 |
Remote Similarity | 0.561 | NPC478005 |
Remote Similarity | 0.5604 | NPC471051 |
Remote Similarity | 0.5604 | NPC471053 |
Remote Similarity | 0.5604 | NPC471052 |
Remote Similarity | 0.56 | NPC2501 |
Remote Similarity | 0.56 | NPC471447 |
Molecular Weight   | 396.04 |
ALogP   | 0.0023 |
MLogP   | 2.12 |
XLogP   | 0.385 |
HDA   | 8 |
HBD   | 2 |
Rotatable Bonds   | 10 |
TPSA   | 170.04 |
RO5 Violation   | 0 |