Drug ID:   | NPD196 |
Drug Name:   | BAY-86-9596 |
Molecular Formula:   | C10H12FNO3 |
Canonical SMILES:   | [18F]COc1ccc(cc1)C[C@H](C(=O)O)N |
Standard InCHI:   | InChI=1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1/i11-1 |
Standard InCHIKey:   | GEBHVOHKNWLITQ-DEVVULMSSA-N |
Max Developmental Stage:   | Phase 1 |
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 | 0.8908 | NPC106551 |
High Similarity | 0.8908 | NPC188867 |
High Similarity | 0.8908 | NPC281686 |
High Similarity | 0.8689 | NPC239697 |
High Similarity | 0.8582 | NPC66518 |
High Similarity | 0.8571 | NPC317741 |
High Similarity | 0.8571 | NPC318028 |
High Similarity | 0.8571 | NPC318984 |
High Similarity | 0.8571 | NPC259800 |
High Similarity | 0.8571 | NPC241086 |
High Similarity | 0.8571 | NPC328137 |
High Similarity | 0.8571 | NPC282087 |
High Similarity | 0.8548 | NPC326079 |
High Similarity | 0.8538 | NPC470392 |
Intermediate Similarity | 0.8455 | NPC317784 |
Intermediate Similarity | 0.8455 | NPC142638 |
Intermediate Similarity | 0.8433 | NPC197239 |
Intermediate Similarity | 0.8433 | NPC326860 |
Intermediate Similarity | 0.839 | NPC97811 |
Intermediate Similarity | 0.8333 | NPC27581 |
Intermediate Similarity | 0.8319 | NPC234639 |
Intermediate Similarity | 0.8217 | NPC124776 |
Intermediate Similarity | 0.8201 | NPC17760 |
Intermediate Similarity | 0.8136 | NPC42383 |
Intermediate Similarity | 0.812 | NPC88667 |
Intermediate Similarity | 0.8095 | NPC319950 |
Intermediate Similarity | 0.8092 | NPC145888 |
Intermediate Similarity | 0.8092 | NPC16031 |
Intermediate Similarity | 0.8092 | NPC161593 |
Intermediate Similarity | 0.8067 | NPC1065 |
Intermediate Similarity | 0.8049 | NPC109241 |
Intermediate Similarity | 0.8049 | NPC26524 |
Intermediate Similarity | 0.8047 | NPC142577 |
Intermediate Similarity | 0.803 | NPC325651 |
Intermediate Similarity | 0.791 | NPC48909 |
Intermediate Similarity | 0.7886 | NPC21890 |
Intermediate Similarity | 0.7879 | NPC476353 |
Intermediate Similarity | 0.7851 | NPC186469 |
Intermediate Similarity | 0.782 | NPC296712 |
Intermediate Similarity | 0.7815 | NPC298224 |
Intermediate Similarity | 0.7786 | NPC204546 |
Intermediate Similarity | 0.7778 | NPC45191 |
Intermediate Similarity | 0.7778 | NPC51345 |
Intermediate Similarity | 0.775 | NPC38209 |
Intermediate Similarity | 0.7734 | NPC205502 |
Intermediate Similarity | 0.7724 | NPC259554 |
Intermediate Similarity | 0.7692 | NPC56634 |
Intermediate Similarity | 0.7692 | NPC10781 |
Intermediate Similarity | 0.7692 | NPC293628 |
Intermediate Similarity | 0.7692 | NPC122493 |
Intermediate Similarity | 0.7656 | NPC120075 |
Intermediate Similarity | 0.7652 | NPC140359 |
Intermediate Similarity | 0.7652 | NPC13020 |
Intermediate Similarity | 0.7647 | NPC326966 |
Intermediate Similarity | 0.7638 | NPC322358 |
Intermediate Similarity | 0.7612 | NPC321561 |
Intermediate Similarity | 0.7589 | NPC470709 |
Intermediate Similarity | 0.7586 | NPC324081 |
Intermediate Similarity | 0.7581 | NPC290566 |
Intermediate Similarity | 0.7581 | NPC145638 |
Intermediate Similarity | 0.7563 | NPC245561 |
Intermediate Similarity | 0.7563 | NPC125732 |
Intermediate Similarity | 0.7557 | NPC318357 |
Intermediate Similarity | 0.7542 | NPC324569 |
Intermediate Similarity | 0.7538 | NPC61779 |
Intermediate Similarity | 0.7518 | NPC40321 |
Intermediate Similarity | 0.75 | NPC194416 |
Intermediate Similarity | 0.75 | NPC478147 |
Intermediate Similarity | 0.75 | NPC52472 |
Intermediate Similarity | 0.75 | NPC474862 |
Intermediate Similarity | 0.75 | NPC177291 |
Intermediate Similarity | 0.7459 | NPC2518 |
Intermediate Similarity | 0.7442 | NPC19290 |
Intermediate Similarity | 0.7417 | NPC100870 |
Intermediate Similarity | 0.7407 | NPC320242 |
Intermediate Similarity | 0.7405 | NPC264976 |
Intermediate Similarity | 0.7405 | NPC43275 |
Intermediate Similarity | 0.74 | NPC56635 |
Intermediate Similarity | 0.7398 | NPC473855 |
Intermediate Similarity | 0.7398 | NPC238115 |
Intermediate Similarity | 0.7397 | NPC132771 |
Intermediate Similarity | 0.7391 | NPC329595 |
Intermediate Similarity | 0.7391 | NPC326599 |
Intermediate Similarity | 0.7386 | NPC158900 |
Intermediate Similarity | 0.7385 | NPC240664 |
Intermediate Similarity | 0.7368 | NPC211992 |
Intermediate Similarity | 0.7364 | NPC220540 |
Intermediate Similarity | 0.736 | NPC31274 |
Intermediate Similarity | 0.7357 | NPC470441 |
Intermediate Similarity | 0.7348 | NPC321133 |
Intermediate Similarity | 0.7344 | NPC309808 |
Intermediate Similarity | 0.7338 | NPC244866 |
Intermediate Similarity | 0.7333 | NPC111088 |
Intermediate Similarity | 0.7328 | NPC293424 |
Intermediate Similarity | 0.7324 | NPC48202 |
Intermediate Similarity | 0.7323 | NPC23332 |
Intermediate Similarity | 0.7323 | NPC233238 |
Intermediate Similarity | 0.7313 | NPC69403 |
Intermediate Similarity | 0.7313 | NPC298486 |
Intermediate Similarity | 0.7313 | NPC291189 |
Intermediate Similarity | 0.7295 | NPC307425 |
Intermediate Similarity | 0.7292 | NPC13696 |
Intermediate Similarity | 0.7287 | NPC235250 |
Intermediate Similarity | 0.7279 | NPC280767 |
Intermediate Similarity | 0.7273 | NPC299406 |
Intermediate Similarity | 0.7266 | NPC199462 |
Intermediate Similarity | 0.7266 | NPC17693 |
Intermediate Similarity | 0.7259 | NPC473942 |
Intermediate Similarity | 0.7259 | NPC328267 |
Intermediate Similarity | 0.7258 | NPC67043 |
Intermediate Similarity | 0.7258 | NPC227255 |
Intermediate Similarity | 0.7258 | NPC13495 |
Intermediate Similarity | 0.7244 | NPC183648 |
Intermediate Similarity | 0.7237 | NPC287757 |
Intermediate Similarity | 0.7237 | NPC319320 |
Intermediate Similarity | 0.7236 | NPC68055 |
Intermediate Similarity | 0.7236 | NPC164859 |
Intermediate Similarity | 0.7236 | NPC179686 |
Intermediate Similarity | 0.7231 | NPC213 |
Intermediate Similarity | 0.7231 | NPC296526 |
Intermediate Similarity | 0.7231 | NPC10286 |
Intermediate Similarity | 0.7226 | NPC474476 |
Intermediate Similarity | 0.7222 | NPC91953 |
Intermediate Similarity | 0.7222 | NPC146530 |
Intermediate Similarity | 0.7218 | NPC474874 |
Intermediate Similarity | 0.7214 | NPC247018 |
Intermediate Similarity | 0.7214 | NPC307123 |
Intermediate Similarity | 0.7214 | NPC97870 |
Intermediate Similarity | 0.7213 | NPC107101 |
Intermediate Similarity | 0.7211 | NPC9373 |
Intermediate Similarity | 0.7206 | NPC95733 |
Intermediate Similarity | 0.7206 | NPC221798 |
Intermediate Similarity | 0.7206 | NPC62101 |
Intermediate Similarity | 0.7203 | NPC321956 |
Intermediate Similarity | 0.719 | NPC260000 |
Intermediate Similarity | 0.7188 | NPC166837 |
Intermediate Similarity | 0.7185 | NPC116562 |
Intermediate Similarity | 0.7183 | NPC6913 |
Intermediate Similarity | 0.7183 | NPC6570 |
Intermediate Similarity | 0.7177 | NPC38079 |
Intermediate Similarity | 0.7177 | NPC283546 |
Intermediate Similarity | 0.7177 | NPC108875 |
Intermediate Similarity | 0.7177 | NPC109637 |
Intermediate Similarity | 0.7176 | NPC128249 |
Intermediate Similarity | 0.7176 | NPC470860 |
Intermediate Similarity | 0.7176 | NPC131192 |
Intermediate Similarity | 0.7174 | NPC291847 |
Intermediate Similarity | 0.7174 | NPC281020 |
Intermediate Similarity | 0.7165 | NPC326187 |
Intermediate Similarity | 0.7163 | NPC169766 |
Intermediate Similarity | 0.7153 | NPC136112 |
Intermediate Similarity | 0.7153 | NPC197921 |
Intermediate Similarity | 0.7153 | NPC173608 |
Intermediate Similarity | 0.7153 | NPC141739 |
Intermediate Similarity | 0.7153 | NPC29477 |
Intermediate Similarity | 0.7143 | NPC283760 |
Intermediate Similarity | 0.7132 | NPC146422 |
Intermediate Similarity | 0.7132 | NPC48525 |
Intermediate Similarity | 0.7132 | NPC211218 |
Intermediate Similarity | 0.7131 | NPC280869 |
Intermediate Similarity | 0.7131 | NPC171843 |
Intermediate Similarity | 0.7122 | NPC2596 |
Intermediate Similarity | 0.712 | NPC288760 |
Intermediate Similarity | 0.712 | NPC470393 |
Intermediate Similarity | 0.712 | NPC128730 |
Intermediate Similarity | 0.7119 | NPC71853 |
Intermediate Similarity | 0.7115 | NPC313375 |
Intermediate Similarity | 0.7115 | NPC314725 |
Intermediate Similarity | 0.7111 | NPC201777 |
Intermediate Similarity | 0.7109 | NPC25067 |
Intermediate Similarity | 0.7109 | NPC88868 |
Intermediate Similarity | 0.7109 | NPC473809 |
Intermediate Similarity | 0.7109 | NPC231251 |
Intermediate Similarity | 0.7103 | NPC469360 |
Intermediate Similarity | 0.7101 | NPC218323 |
Intermediate Similarity | 0.7101 | NPC475236 |
Intermediate Similarity | 0.7099 | NPC188907 |
Intermediate Similarity | 0.7097 | NPC305205 |
Intermediate Similarity | 0.7097 | NPC13426 |
Intermediate Similarity | 0.709 | NPC263835 |
Intermediate Similarity | 0.709 | NPC289330 |
Intermediate Similarity | 0.709 | NPC53596 |
Intermediate Similarity | 0.709 | NPC471308 |
Intermediate Similarity | 0.709 | NPC17388 |
Intermediate Similarity | 0.709 | NPC160120 |
Intermediate Similarity | 0.7087 | NPC309982 |
Intermediate Similarity | 0.7087 | NPC291837 |
Intermediate Similarity | 0.7083 | NPC471316 |
Intermediate Similarity | 0.708 | NPC89630 |
Intermediate Similarity | 0.708 | NPC105513 |
Intermediate Similarity | 0.7077 | NPC148969 |
Intermediate Similarity | 0.7073 | NPC29601 |
Intermediate Similarity | 0.7073 | NPC253746 |
Intermediate Similarity | 0.7071 | NPC241354 |
Intermediate Similarity | 0.707 | NPC473502 |
Intermediate Similarity | 0.7068 | NPC471033 |
Intermediate Similarity | 0.7068 | NPC94298 |
Intermediate Similarity | 0.7068 | NPC311091 |
Intermediate Similarity | 0.7068 | NPC27633 |
Intermediate Similarity | 0.7063 | NPC326447 |
TTD   | DIB006461 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 213.08 |
ALogP   | -0.9972 |
MLogP   | 2.01 |
XLogP   | -0.788 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 8 |
TPSA   | 72.55 |
RO5 Violation   | 0 |