Drug ID:   | NPD577 |
Drug Name:   | Tetrodotoxin |
Molecular Formula:   | C11H16N3O8 |
Canonical SMILES:   | OCC1(O)[C@H]2OC3(OC1C1C(C2O)([C@@H]3O)NC(=[NH2+])NC1O)[O-] |
Standard InCHI:   | InChI=1S/C11H16N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-19H,1H2,(H3,12,13,14)/q-1/p+1/t2?,3?,4?,5-,6?,7-,9?,10?,11?/m0/s1 |
Standard InCHIKey:   | SLBCPBUVHCASIJ-UFHSVNPDSA-O |
Max Developmental Stage:   | Phase 3 |
Max Developmental Stage Source:   | DrugBank |
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 | 0.9826 | NPC68327 |
High Similarity | 0.9826 | NPC75839 |
High Similarity | 0.9483 | NPC139857 |
Intermediate Similarity | 0.7063 | NPC57436 |
Intermediate Similarity | 0.7063 | NPC121479 |
Remote Similarity | 0.6613 | NPC56298 |
Remote Similarity | 0.6613 | NPC315036 |
Remote Similarity | 0.6613 | NPC471628 |
Remote Similarity | 0.6496 | NPC94319 |
Remote Similarity | 0.6434 | NPC262050 |
Remote Similarity | 0.6224 | NPC476967 |
Remote Similarity | 0.6204 | NPC475887 |
Remote Similarity | 0.6154 | NPC476497 |
Remote Similarity | 0.6143 | NPC20035 |
Remote Similarity | 0.6115 | NPC208118 |
Remote Similarity | 0.6115 | NPC99905 |
Remote Similarity | 0.6115 | NPC96080 |
Remote Similarity | 0.6084 | NPC476501 |
Remote Similarity | 0.6 | NPC309249 |
Remote Similarity | 0.5984 | NPC470282 |
Remote Similarity | 0.5954 | NPC221148 |
Remote Similarity | 0.594 | NPC317534 |
Remote Similarity | 0.5882 | NPC271772 |
Remote Similarity | 0.5882 | NPC36927 |
Remote Similarity | 0.5873 | NPC315334 |
Remote Similarity | 0.5854 | NPC314007 |
Remote Similarity | 0.5854 | NPC314408 |
Remote Similarity | 0.5854 | NPC43850 |
Remote Similarity | 0.5854 | NPC477060 |
Remote Similarity | 0.5854 | NPC123746 |
Remote Similarity | 0.5827 | NPC476502 |
Remote Similarity | 0.5781 | NPC330590 |
Remote Similarity | 0.5772 | NPC122819 |
Remote Similarity | 0.5763 | NPC98750 |
Remote Similarity | 0.576 | NPC195969 |
Remote Similarity | 0.576 | NPC176381 |
Remote Similarity | 0.575 | NPC315969 |
Remote Similarity | 0.5733 | NPC150057 |
Remote Similarity | 0.5733 | NPC147753 |
Remote Similarity | 0.5726 | NPC313762 |
Remote Similarity | 0.5714 | NPC314398 |
Remote Similarity | 0.5714 | NPC314413 |
Remote Similarity | 0.5714 | NPC239705 |
Remote Similarity | 0.5714 | NPC313813 |
Remote Similarity | 0.5714 | NPC70574 |
Remote Similarity | 0.5705 | NPC25455 |
Remote Similarity | 0.5705 | NPC15249 |
Remote Similarity | 0.5702 | NPC263058 |
Remote Similarity | 0.5693 | NPC139778 |
Remote Similarity | 0.5683 | NPC241597 |
Remote Similarity | 0.568 | NPC470284 |
Remote Similarity | 0.5672 | NPC189854 |
Remote Similarity | 0.5672 | NPC62845 |
Remote Similarity | 0.5672 | NPC166242 |
Remote Similarity | 0.5672 | NPC322449 |
Remote Similarity | 0.5672 | NPC92874 |
Remote Similarity | 0.5658 | NPC297058 |
Remote Similarity | 0.5645 | NPC306838 |
Remote Similarity | 0.5645 | NPC313552 |
Remote Similarity | 0.5641 | NPC244539 |
Remote Similarity | 0.563 | NPC325900 |
Remote Similarity | 0.563 | NPC10897 |
Remote Similarity | 0.5603 | NPC476955 |
Remote Similarity | 0.56 | NPC214376 |
Molecular Weight   | 319.10 |
ALogP   | -5.5964 |
MLogP   | 1.46 |
XLogP   | -3.527 |
HDA   | 10 |
HBD   | 8 |
Rotatable Bonds   | 7 |
TPSA   | 192.32 |
RO5 Violation   | 1 |