Drug ID:   | NPD770 |
Drug Name:   | manifaxine |
Molecular Formula:   | C12H15F2NO2 |
Canonical SMILES:   | C[C@@H]1N[C@H](C)CO[C@@]1(O)c1cc(F)cc(c1)F |
Standard InCHI:   | InChI=1S/C12H15F2NO2/c1-7-6-17-12(16,8(2)15-7)9-3-10(13)5-11(14)4-9/h3-5,7-8,15-16H,6H2,1-2H3/t7-,8+,12-/m1/s1 |
Standard InCHIKey:   | OZGPVYJHWWPEFT-RGNHYFCHSA-N |
Max Developmental Stage:   | Discontinued |
Max Developmental Stage Source:   | TTD |
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 | 0.8761 | NPC24777 |
Intermediate Similarity | 0.8158 | NPC304761 |
Intermediate Similarity | 0.8158 | NPC150254 |
Intermediate Similarity | 0.8158 | NPC147000 |
Intermediate Similarity | 0.8158 | NPC226778 |
Intermediate Similarity | 0.7982 | NPC327226 |
Intermediate Similarity | 0.7719 | NPC303611 |
Intermediate Similarity | 0.7719 | NPC164514 |
Intermediate Similarity | 0.7719 | NPC226096 |
Intermediate Similarity | 0.7719 | NPC108606 |
Intermediate Similarity | 0.7719 | NPC290515 |
Intermediate Similarity | 0.7586 | NPC214200 |
Intermediate Similarity | 0.7586 | NPC228400 |
Intermediate Similarity | 0.7456 | NPC215351 |
Intermediate Similarity | 0.7456 | NPC20142 |
Intermediate Similarity | 0.7398 | NPC269340 |
Intermediate Similarity | 0.7377 | NPC65855 |
Intermediate Similarity | 0.7377 | NPC292758 |
Intermediate Similarity | 0.7302 | NPC10286 |
Intermediate Similarity | 0.7302 | NPC213 |
Intermediate Similarity | 0.7188 | NPC137096 |
Intermediate Similarity | 0.7143 | NPC316797 |
Intermediate Similarity | 0.7113 | NPC204546 |
Intermediate Similarity | 0.709 | NPC141739 |
Intermediate Similarity | 0.709 | NPC320242 |
Intermediate Similarity | 0.709 | NPC136112 |
Remote Similarity | 0.6985 | NPC311753 |
Remote Similarity | 0.694 | NPC307020 |
Remote Similarity | 0.694 | NPC328267 |
Remote Similarity | 0.6912 | NPC322366 |
Remote Similarity | 0.6911 | NPC211551 |
Remote Similarity | 0.6911 | NPC67043 |
Remote Similarity | 0.6906 | NPC97870 |
Remote Similarity | 0.6906 | NPC247018 |
Remote Similarity | 0.6906 | NPC307123 |
Remote Similarity | 0.6899 | NPC101139 |
Remote Similarity | 0.6894 | NPC326232 |
Remote Similarity | 0.688 | NPC97811 |
Remote Similarity | 0.6875 | NPC26524 |
Remote Similarity | 0.6838 | NPC65310 |
Remote Similarity | 0.6825 | NPC145638 |
Remote Similarity | 0.6825 | NPC290566 |
Remote Similarity | 0.6818 | NPC14950 |
Remote Similarity | 0.6791 | NPC26285 |
Remote Similarity | 0.6765 | NPC474479 |
Remote Similarity | 0.6739 | NPC469666 |
Remote Similarity | 0.6735 | NPC294249 |
Remote Similarity | 0.6719 | NPC21890 |
Remote Similarity | 0.6691 | NPC217277 |
Remote Similarity | 0.669 | NPC470441 |
Remote Similarity | 0.6667 | NPC323775 |
Remote Similarity | 0.6667 | NPC231163 |
Remote Similarity | 0.6667 | NPC236347 |
Remote Similarity | 0.6667 | NPC186469 |
Remote Similarity | 0.6667 | NPC318591 |
Remote Similarity | 0.6667 | NPC300020 |
Remote Similarity | 0.6667 | NPC302171 |
Remote Similarity | 0.6667 | NPC33338 |
Remote Similarity | 0.6667 | NPC208757 |
Remote Similarity | 0.6667 | NPC158900 |
Remote Similarity | 0.6643 | NPC478140 |
Remote Similarity | 0.664 | NPC42383 |
Remote Similarity | 0.6639 | NPC125732 |
Remote Similarity | 0.6619 | NPC40488 |
Remote Similarity | 0.6618 | NPC476278 |
Remote Similarity | 0.6617 | NPC85276 |
Remote Similarity | 0.6615 | NPC474544 |
Remote Similarity | 0.6615 | NPC1986 |
Remote Similarity | 0.6613 | NPC68055 |
Remote Similarity | 0.6597 | NPC77992 |
Remote Similarity | 0.6591 | NPC188867 |
Remote Similarity | 0.6591 | NPC281686 |
Remote Similarity | 0.6591 | NPC106551 |
Remote Similarity | 0.6585 | NPC289381 |
Remote Similarity | 0.6585 | NPC155847 |
Remote Similarity | 0.6569 | NPC285394 |
Remote Similarity | 0.6567 | NPC283760 |
Remote Similarity | 0.6555 | NPC265521 |
Remote Similarity | 0.6552 | NPC253429 |
Remote Similarity | 0.6544 | NPC160493 |
Remote Similarity | 0.6522 | NPC4974 |
Remote Similarity | 0.6522 | NPC474847 |
Remote Similarity | 0.6519 | NPC476183 |
Remote Similarity | 0.6519 | NPC321133 |
Remote Similarity | 0.6513 | NPC60538 |
Remote Similarity | 0.6513 | NPC207824 |
Remote Similarity | 0.6503 | NPC474473 |
Remote Similarity | 0.6503 | NPC160692 |
Remote Similarity | 0.6496 | NPC298486 |
Remote Similarity | 0.6496 | NPC304760 |
Remote Similarity | 0.6493 | NPC317784 |
Remote Similarity | 0.6493 | NPC142638 |
Remote Similarity | 0.6493 | NPC5932 |
Remote Similarity | 0.6489 | NPC120217 |
Remote Similarity | 0.6475 | NPC122493 |
Remote Similarity | 0.6475 | NPC293628 |
Remote Similarity | 0.6475 | NPC10781 |
Remote Similarity | 0.6471 | NPC56634 |
Remote Similarity | 0.6471 | NPC476281 |
Remote Similarity | 0.6471 | NPC318357 |
Remote Similarity | 0.6471 | NPC316896 |
Remote Similarity | 0.6471 | NPC476184 |
Remote Similarity | 0.6463 | NPC212850 |
Remote Similarity | 0.6463 | NPC189724 |
Remote Similarity | 0.6463 | NPC83289 |
Remote Similarity | 0.6449 | NPC140359 |
Remote Similarity | 0.6449 | NPC211218 |
Remote Similarity | 0.6449 | NPC13020 |
Remote Similarity | 0.6446 | NPC58674 |
Remote Similarity | 0.6444 | NPC239697 |
Remote Similarity | 0.6444 | NPC43275 |
Remote Similarity | 0.6439 | NPC118202 |
Remote Similarity | 0.6434 | NPC149379 |
Remote Similarity | 0.6429 | NPC277669 |
Remote Similarity | 0.6429 | NPC76213 |
Remote Similarity | 0.6423 | NPC213126 |
Remote Similarity | 0.6423 | NPC317474 |
Remote Similarity | 0.6423 | NPC84281 |
Remote Similarity | 0.6423 | NPC142577 |
Remote Similarity | 0.6423 | NPC169485 |
Remote Similarity | 0.6423 | NPC291027 |
Remote Similarity | 0.6404 | NPC99394 |
Remote Similarity | 0.6404 | NPC87299 |
Remote Similarity | 0.6404 | NPC329319 |
Remote Similarity | 0.6404 | NPC103326 |
Remote Similarity | 0.6403 | NPC62101 |
Remote Similarity | 0.6403 | NPC95733 |
Remote Similarity | 0.6397 | NPC263835 |
Remote Similarity | 0.6397 | NPC190663 |
Remote Similarity | 0.6379 | NPC58616 |
Remote Similarity | 0.6378 | NPC37714 |
Remote Similarity | 0.6378 | NPC152384 |
Remote Similarity | 0.6372 | NPC309279 |
Remote Similarity | 0.6364 | NPC246079 |
Remote Similarity | 0.6364 | NPC326599 |
Remote Similarity | 0.6364 | NPC329595 |
Remote Similarity | 0.6357 | NPC124776 |
Remote Similarity | 0.6357 | NPC29477 |
Remote Similarity | 0.6351 | NPC168861 |
Remote Similarity | 0.635 | NPC273830 |
Remote Similarity | 0.6349 | NPC178902 |
Remote Similarity | 0.6346 | NPC477564 |
Remote Similarity | 0.6346 | NPC2295 |
Remote Similarity | 0.6346 | NPC233926 |
Remote Similarity | 0.6341 | NPC324569 |
Remote Similarity | 0.6338 | NPC69496 |
Remote Similarity | 0.6333 | NPC178466 |
Remote Similarity | 0.6333 | NPC63628 |
Remote Similarity | 0.6333 | NPC226438 |
Remote Similarity | 0.6333 | NPC245259 |
Remote Similarity | 0.6331 | NPC476241 |
Remote Similarity | 0.6331 | NPC476260 |
Remote Similarity | 0.6328 | NPC327481 |
Remote Similarity | 0.6327 | NPC214988 |
Remote Similarity | 0.6319 | NPC245836 |
Remote Similarity | 0.6319 | NPC88667 |
Remote Similarity | 0.6319 | NPC233910 |
Remote Similarity | 0.6319 | NPC470392 |
Remote Similarity | 0.6316 | NPC165212 |
Remote Similarity | 0.6316 | NPC245974 |
Remote Similarity | 0.6316 | NPC117180 |
Remote Similarity | 0.6312 | NPC199738 |
Remote Similarity | 0.6312 | NPC210950 |
Remote Similarity | 0.6312 | NPC218323 |
Remote Similarity | 0.6311 | NPC161972 |
Remote Similarity | 0.6311 | NPC303045 |
Remote Similarity | 0.6308 | NPC158854 |
Remote Similarity | 0.6304 | NPC27581 |
Remote Similarity | 0.6304 | NPC211992 |
Remote Similarity | 0.6304 | NPC474862 |
Remote Similarity | 0.6301 | NPC237227 |
Remote Similarity | 0.6299 | NPC473341 |
Remote Similarity | 0.6296 | NPC216605 |
Remote Similarity | 0.6296 | NPC120075 |
Remote Similarity | 0.6296 | NPC266389 |
Remote Similarity | 0.6296 | NPC122245 |
Remote Similarity | 0.6293 | NPC304538 |
Remote Similarity | 0.6291 | NPC247298 |
Remote Similarity | 0.6288 | NPC146422 |
Remote Similarity | 0.6286 | NPC476179 |
Remote Similarity | 0.6286 | NPC476125 |
Remote Similarity | 0.6284 | NPC219233 |
Remote Similarity | 0.6284 | NPC241086 |
Remote Similarity | 0.6284 | NPC197239 |
Remote Similarity | 0.6284 | NPC259800 |
Remote Similarity | 0.6284 | NPC170170 |
Remote Similarity | 0.6284 | NPC211468 |
Remote Similarity | 0.6284 | NPC328137 |
Remote Similarity | 0.6284 | NPC282087 |
Remote Similarity | 0.6284 | NPC318984 |
Remote Similarity | 0.6284 | NPC326860 |
Remote Similarity | 0.6284 | NPC318028 |
Remote Similarity | 0.6284 | NPC317741 |
Remote Similarity | 0.6282 | NPC206372 |
Remote Similarity | 0.6282 | NPC203424 |
Remote Similarity | 0.6277 | NPC169207 |
Remote Similarity | 0.6277 | NPC118522 |
Remote Similarity | 0.6277 | NPC80150 |
Remote Similarity | 0.6277 | NPC115627 |
Remote Similarity | 0.6276 | NPC267237 |
TTD   | DIB014579 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 243.11 |
ALogP   | -0.042 |
MLogP   | 2.23 |
XLogP   | 2.425 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 6 |
TPSA   | 41.49 |
RO5 Violation   | 0 |