Drug ID:   | NPD9634 |
Drug Name:   | |
Molecular Formula:   | C9H14NO5P |
Canonical SMILES:   | CNCCc1ccc(c(c1)O)OP(=O)(O)O |
Standard InCHI:   | InChI=1S/C9H14NO5P/c1-10-5-4-7-2-3-9(8(11)6-7)15-16(12,13)14/h2-3,6,10-11H,4-5H2,1H3,(H2,12,13,14) |
Standard InCHIKey:   | WHEGQKBWPSOMHG-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
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 | 0.9402 | NPC85276 |
High Similarity | 0.8889 | NPC146422 |
High Similarity | 0.873 | NPC236347 |
High Similarity | 0.873 | NPC323775 |
High Similarity | 0.8504 | NPC318965 |
Intermediate Similarity | 0.843 | NPC142599 |
Intermediate Similarity | 0.832 | NPC115627 |
Intermediate Similarity | 0.832 | NPC169207 |
Intermediate Similarity | 0.832 | NPC118522 |
Intermediate Similarity | 0.8258 | NPC300020 |
Intermediate Similarity | 0.8258 | NPC33338 |
Intermediate Similarity | 0.8258 | NPC302171 |
Intermediate Similarity | 0.8226 | NPC137096 |
Intermediate Similarity | 0.8203 | NPC140359 |
Intermediate Similarity | 0.8203 | NPC13020 |
Intermediate Similarity | 0.812 | NPC68055 |
Intermediate Similarity | 0.803 | NPC271808 |
Intermediate Similarity | 0.7984 | NPC298486 |
Intermediate Similarity | 0.7971 | NPC323123 |
Intermediate Similarity | 0.7955 | NPC16031 |
Intermediate Similarity | 0.7955 | NPC145888 |
Intermediate Similarity | 0.7955 | NPC161593 |
Intermediate Similarity | 0.7953 | NPC268572 |
Intermediate Similarity | 0.7923 | NPC318777 |
Intermediate Similarity | 0.792 | NPC213 |
Intermediate Similarity | 0.792 | NPC10286 |
Intermediate Similarity | 0.7899 | NPC170170 |
Intermediate Similarity | 0.7899 | NPC219233 |
Intermediate Similarity | 0.7899 | NPC211468 |
Intermediate Similarity | 0.7874 | NPC122009 |
Intermediate Similarity | 0.7863 | NPC125732 |
Intermediate Similarity | 0.7852 | NPC88667 |
Intermediate Similarity | 0.7829 | NPC284078 |
Intermediate Similarity | 0.7797 | NPC155847 |
Intermediate Similarity | 0.7797 | NPC289381 |
Intermediate Similarity | 0.7795 | NPC283468 |
Intermediate Similarity | 0.7778 | NPC326599 |
Intermediate Similarity | 0.7778 | NPC329595 |
Intermediate Similarity | 0.7778 | NPC109955 |
Intermediate Similarity | 0.7744 | NPC321561 |
Intermediate Similarity | 0.7667 | NPC196479 |
Intermediate Similarity | 0.7656 | NPC120075 |
Intermediate Similarity | 0.7622 | NPC294249 |
Intermediate Similarity | 0.7607 | NPC107522 |
Intermediate Similarity | 0.7603 | NPC120719 |
Intermediate Similarity | 0.7603 | NPC471511 |
Intermediate Similarity | 0.7583 | NPC110764 |
Intermediate Similarity | 0.7581 | NPC145638 |
Intermediate Similarity | 0.7581 | NPC290566 |
Intermediate Similarity | 0.7557 | NPC326079 |
Intermediate Similarity | 0.7556 | NPC153990 |
Intermediate Similarity | 0.7521 | NPC178902 |
Intermediate Similarity | 0.75 | NPC29601 |
Intermediate Similarity | 0.75 | NPC223393 |
Intermediate Similarity | 0.7481 | NPC322366 |
Intermediate Similarity | 0.748 | NPC477814 |
Intermediate Similarity | 0.7464 | NPC208757 |
Intermediate Similarity | 0.7464 | NPC214869 |
Intermediate Similarity | 0.746 | NPC280382 |
Intermediate Similarity | 0.7459 | NPC52087 |
Intermediate Similarity | 0.7459 | NPC12278 |
Intermediate Similarity | 0.7445 | NPC262641 |
Intermediate Similarity | 0.744 | NPC228343 |
Intermediate Similarity | 0.744 | NPC254833 |
Intermediate Similarity | 0.744 | NPC71266 |
Intermediate Similarity | 0.7426 | NPC251571 |
Intermediate Similarity | 0.7417 | NPC131587 |
Intermediate Similarity | 0.7413 | NPC66518 |
Intermediate Similarity | 0.7405 | NPC283760 |
Intermediate Similarity | 0.7398 | NPC239291 |
Intermediate Similarity | 0.7391 | NPC114102 |
Intermediate Similarity | 0.7383 | NPC76213 |
Intermediate Similarity | 0.7383 | NPC277669 |
Intermediate Similarity | 0.7376 | NPC301050 |
Intermediate Similarity | 0.7376 | NPC131204 |
Intermediate Similarity | 0.7339 | NPC231705 |
Intermediate Similarity | 0.7338 | NPC93882 |
Intermediate Similarity | 0.7338 | NPC130595 |
Intermediate Similarity | 0.7319 | NPC195749 |
Intermediate Similarity | 0.7319 | NPC52029 |
Intermediate Similarity | 0.7319 | NPC35961 |
Intermediate Similarity | 0.7317 | NPC79672 |
Intermediate Similarity | 0.7303 | NPC37205 |
Intermediate Similarity | 0.7303 | NPC160931 |
Intermediate Similarity | 0.7302 | NPC258056 |
Intermediate Similarity | 0.7286 | NPC6854 |
Intermediate Similarity | 0.7286 | NPC285078 |
Intermediate Similarity | 0.7286 | NPC160692 |
Intermediate Similarity | 0.7286 | NPC313737 |
Intermediate Similarity | 0.7285 | NPC2295 |
Intermediate Similarity | 0.7285 | NPC477564 |
Intermediate Similarity | 0.728 | NPC142297 |
Intermediate Similarity | 0.7248 | NPC60538 |
Intermediate Similarity | 0.7248 | NPC207824 |
Intermediate Similarity | 0.7246 | NPC155838 |
Intermediate Similarity | 0.7244 | NPC474149 |
Intermediate Similarity | 0.7244 | NPC174096 |
Intermediate Similarity | 0.7244 | NPC120982 |
Intermediate Similarity | 0.7244 | NPC226401 |
Intermediate Similarity | 0.7244 | NPC222084 |
Intermediate Similarity | 0.7244 | NPC79793 |
Intermediate Similarity | 0.7244 | NPC147634 |
Intermediate Similarity | 0.7236 | NPC477801 |
Intermediate Similarity | 0.7236 | NPC477802 |
Intermediate Similarity | 0.7234 | NPC218530 |
Intermediate Similarity | 0.7222 | NPC233835 |
Intermediate Similarity | 0.7222 | NPC153690 |
Intermediate Similarity | 0.7209 | NPC148969 |
Intermediate Similarity | 0.7209 | NPC264558 |
Intermediate Similarity | 0.72 | NPC1075 |
Intermediate Similarity | 0.72 | NPC294902 |
Intermediate Similarity | 0.72 | NPC1786 |
Intermediate Similarity | 0.719 | NPC107619 |
Intermediate Similarity | 0.7188 | NPC173746 |
Intermediate Similarity | 0.7188 | NPC257124 |
Intermediate Similarity | 0.7188 | NPC257430 |
Intermediate Similarity | 0.7188 | NPC8547 |
Intermediate Similarity | 0.7188 | NPC268032 |
Intermediate Similarity | 0.7188 | NPC187583 |
Intermediate Similarity | 0.7188 | NPC179002 |
Intermediate Similarity | 0.7188 | NPC297657 |
Intermediate Similarity | 0.7188 | NPC156840 |
Intermediate Similarity | 0.7183 | NPC6913 |
Intermediate Similarity | 0.7176 | NPC281686 |
Intermediate Similarity | 0.7176 | NPC188867 |
Intermediate Similarity | 0.7176 | NPC106551 |
Intermediate Similarity | 0.7172 | NPC323204 |
Intermediate Similarity | 0.7165 | NPC55617 |
Intermediate Similarity | 0.7165 | NPC62258 |
Intermediate Similarity | 0.7163 | NPC267237 |
Intermediate Similarity | 0.7154 | NPC327226 |
Intermediate Similarity | 0.7143 | NPC308885 |
Intermediate Similarity | 0.7143 | NPC255550 |
Intermediate Similarity | 0.7111 | NPC211992 |
Intermediate Similarity | 0.7101 | NPC301713 |
Intermediate Similarity | 0.7099 | NPC317254 |
Intermediate Similarity | 0.7094 | NPC27974 |
Intermediate Similarity | 0.7092 | NPC149379 |
Intermediate Similarity | 0.709 | NPC252817 |
Intermediate Similarity | 0.7087 | NPC34864 |
Intermediate Similarity | 0.7087 | NPC105727 |
Intermediate Similarity | 0.7087 | NPC24101 |
Intermediate Similarity | 0.7087 | NPC96224 |
Intermediate Similarity | 0.7087 | NPC114392 |
Intermediate Similarity | 0.7087 | NPC58427 |
Intermediate Similarity | 0.7083 | NPC253429 |
Intermediate Similarity | 0.7083 | NPC160607 |
Intermediate Similarity | 0.7083 | NPC312770 |
Intermediate Similarity | 0.7083 | NPC41473 |
Intermediate Similarity | 0.7083 | NPC14600 |
Intermediate Similarity | 0.7083 | NPC204848 |
Intermediate Similarity | 0.708 | NPC105513 |
Intermediate Similarity | 0.7077 | NPC471485 |
Intermediate Similarity | 0.7077 | NPC59387 |
Intermediate Similarity | 0.7067 | NPC246587 |
Intermediate Similarity | 0.7067 | NPC476571 |
Intermediate Similarity | 0.7067 | NPC428 |
Intermediate Similarity | 0.7067 | NPC24233 |
Intermediate Similarity | 0.7067 | NPC147390 |
Intermediate Similarity | 0.7067 | NPC135538 |
Intermediate Similarity | 0.7063 | NPC19149 |
Intermediate Similarity | 0.7054 | NPC226250 |
Intermediate Similarity | 0.7054 | NPC21890 |
Intermediate Similarity | 0.705 | NPC186898 |
Intermediate Similarity | 0.704 | NPC226778 |
Intermediate Similarity | 0.704 | NPC304761 |
Intermediate Similarity | 0.704 | NPC150254 |
Intermediate Similarity | 0.704 | NPC147000 |
Intermediate Similarity | 0.7034 | NPC231572 |
Intermediate Similarity | 0.7034 | NPC299583 |
Intermediate Similarity | 0.7031 | NPC172046 |
Intermediate Similarity | 0.7031 | NPC36108 |
Intermediate Similarity | 0.7031 | NPC233731 |
Intermediate Similarity | 0.7031 | NPC7097 |
Intermediate Similarity | 0.7031 | NPC246358 |
Intermediate Similarity | 0.7025 | NPC274678 |
Intermediate Similarity | 0.7023 | NPC120280 |
Intermediate Similarity | 0.7023 | NPC118202 |
Intermediate Similarity | 0.7015 | NPC239697 |
Intermediate Similarity | 0.7009 | NPC23167 |
Intermediate Similarity | 0.7008 | NPC176527 |
Intermediate Similarity | 0.7 | NPC179825 |
Intermediate Similarity | 0.7 | NPC191376 |
Intermediate Similarity | 0.7 | NPC321505 |
Remote Similarity | 0.6992 | NPC145023 |
Remote Similarity | 0.6992 | NPC610 |
Remote Similarity | 0.6992 | NPC200988 |
Remote Similarity | 0.6992 | NPC293619 |
Remote Similarity | 0.6992 | NPC175799 |
Remote Similarity | 0.6986 | NPC168861 |
Remote Similarity | 0.6985 | NPC27581 |
Remote Similarity | 0.6984 | NPC42383 |
Remote Similarity | 0.697 | NPC472893 |
Remote Similarity | 0.697 | NPC4665 |
Remote Similarity | 0.6966 | NPC48202 |
Remote Similarity | 0.6966 | NPC214988 |
Remote Similarity | 0.6966 | NPC193528 |
Remote Similarity | 0.6953 | NPC97811 |
Remote Similarity | 0.6949 | NPC25493 |
Remote Similarity | 0.6949 | NPC113460 |
TTD   | DIB001247 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 247.06 |
ALogP   | -0.9073 |
MLogP   | 1.68 |
XLogP   | -0.698 |
HDA   | 4 |
HBD   | 4 |
Rotatable Bonds   | 9 |
TPSA   | 108.83 |
RO5 Violation   | 0 |