Drug ID:   | NPD1669 |
Drug Name:   | Agomelatine |
Molecular Formula:   | C15H17NO2 |
Canonical SMILES:   | COc1ccc2c(c1)c(ccc2)CCN=C(O)C |
Standard InCHI:   | InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) |
Standard InCHIKey:   | YJYPHIXNFHFHND-UHFFFAOYSA-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 |
---|---|---|
High Similarity | 0.878 | NPC471314 |
High Similarity | 0.878 | NPC471315 |
High Similarity | 0.8651 | NPC301713 |
High Similarity | 0.8607 | NPC43275 |
High Similarity | 0.8537 | NPC263835 |
Intermediate Similarity | 0.8438 | NPC251571 |
Intermediate Similarity | 0.8413 | NPC211218 |
Intermediate Similarity | 0.8387 | NPC289330 |
Intermediate Similarity | 0.8387 | NPC17388 |
Intermediate Similarity | 0.8387 | NPC160120 |
Intermediate Similarity | 0.8387 | NPC471308 |
Intermediate Similarity | 0.8387 | NPC53596 |
Intermediate Similarity | 0.8387 | NPC321133 |
Intermediate Similarity | 0.8385 | NPC114102 |
Intermediate Similarity | 0.8372 | NPC155838 |
Intermediate Similarity | 0.8346 | NPC62101 |
Intermediate Similarity | 0.8346 | NPC95733 |
Intermediate Similarity | 0.8321 | NPC214869 |
Intermediate Similarity | 0.8308 | NPC35961 |
Intermediate Similarity | 0.8308 | NPC52029 |
Intermediate Similarity | 0.8308 | NPC195749 |
Intermediate Similarity | 0.8279 | NPC303370 |
Intermediate Similarity | 0.8276 | NPC241224 |
Intermediate Similarity | 0.825 | NPC166837 |
Intermediate Similarity | 0.824 | NPC103916 |
Intermediate Similarity | 0.8154 | NPC153990 |
Intermediate Similarity | 0.8151 | NPC75440 |
Intermediate Similarity | 0.814 | NPC29477 |
Intermediate Similarity | 0.8115 | NPC35344 |
Intermediate Similarity | 0.8115 | NPC141003 |
Intermediate Similarity | 0.8103 | NPC300166 |
Intermediate Similarity | 0.8042 | NPC52475 |
Intermediate Similarity | 0.8031 | NPC129176 |
Intermediate Similarity | 0.8016 | NPC256369 |
Intermediate Similarity | 0.8015 | NPC204848 |
Intermediate Similarity | 0.8015 | NPC186898 |
Intermediate Similarity | 0.8015 | NPC312770 |
Intermediate Similarity | 0.8015 | NPC41473 |
Intermediate Similarity | 0.8015 | NPC160607 |
Intermediate Similarity | 0.8015 | NPC14600 |
Intermediate Similarity | 0.8 | NPC25648 |
Intermediate Similarity | 0.8 | NPC5462 |
Intermediate Similarity | 0.7986 | NPC18614 |
Intermediate Similarity | 0.7984 | NPC283169 |
Intermediate Similarity | 0.7972 | NPC276665 |
Intermediate Similarity | 0.7972 | NPC265473 |
Intermediate Similarity | 0.7956 | NPC299583 |
Intermediate Similarity | 0.7937 | NPC63010 |
Intermediate Similarity | 0.7926 | NPC218530 |
Intermediate Similarity | 0.791 | NPC93882 |
Intermediate Similarity | 0.791 | NPC130595 |
Intermediate Similarity | 0.7891 | NPC195766 |
Intermediate Similarity | 0.7891 | NPC206736 |
Intermediate Similarity | 0.7883 | NPC471316 |
Intermediate Similarity | 0.7862 | NPC275027 |
Intermediate Similarity | 0.7852 | NPC325568 |
Intermediate Similarity | 0.7852 | NPC313737 |
Intermediate Similarity | 0.7852 | NPC6854 |
Intermediate Similarity | 0.7852 | NPC285078 |
Intermediate Similarity | 0.7851 | NPC201959 |
Intermediate Similarity | 0.7851 | NPC146530 |
Intermediate Similarity | 0.7851 | NPC24101 |
Intermediate Similarity | 0.7851 | NPC96224 |
Intermediate Similarity | 0.7842 | NPC470925 |
Intermediate Similarity | 0.7836 | NPC476570 |
Intermediate Similarity | 0.7833 | NPC113457 |
Intermediate Similarity | 0.7826 | NPC296898 |
Intermediate Similarity | 0.782 | NPC147247 |
Intermediate Similarity | 0.782 | NPC246974 |
Intermediate Similarity | 0.7815 | NPC474603 |
Intermediate Similarity | 0.7815 | NPC12987 |
Intermediate Similarity | 0.7805 | NPC470723 |
Intermediate Similarity | 0.7786 | NPC111088 |
Intermediate Similarity | 0.7778 | NPC312105 |
Intermediate Similarity | 0.7769 | NPC152946 |
Intermediate Similarity | 0.7769 | NPC30462 |
Intermediate Similarity | 0.7761 | NPC470706 |
Intermediate Similarity | 0.7752 | NPC83279 |
Intermediate Similarity | 0.7752 | NPC100108 |
Intermediate Similarity | 0.7752 | NPC277798 |
Intermediate Similarity | 0.775 | NPC42383 |
Intermediate Similarity | 0.7746 | NPC145304 |
Intermediate Similarity | 0.7744 | NPC99798 |
Intermediate Similarity | 0.7744 | NPC191302 |
Intermediate Similarity | 0.7744 | NPC157740 |
Intermediate Similarity | 0.7734 | NPC268572 |
Intermediate Similarity | 0.7731 | NPC178902 |
Intermediate Similarity | 0.7727 | NPC105031 |
Intermediate Similarity | 0.7724 | NPC475852 |
Intermediate Similarity | 0.7724 | NPC474149 |
Intermediate Similarity | 0.7717 | NPC120075 |
Intermediate Similarity | 0.7717 | NPC283468 |
Intermediate Similarity | 0.7717 | NPC323948 |
Intermediate Similarity | 0.7717 | NPC195466 |
Intermediate Similarity | 0.771 | NPC217277 |
Intermediate Similarity | 0.7708 | NPC470019 |
Intermediate Similarity | 0.7705 | NPC153690 |
Intermediate Similarity | 0.7705 | NPC97811 |
Intermediate Similarity | 0.7704 | NPC308885 |
Intermediate Similarity | 0.7704 | NPC255550 |
Intermediate Similarity | 0.7692 | NPC290404 |
Intermediate Similarity | 0.7686 | NPC231705 |
Intermediate Similarity | 0.768 | NPC165106 |
Intermediate Similarity | 0.7671 | NPC127402 |
Intermediate Similarity | 0.7669 | NPC156944 |
Intermediate Similarity | 0.7669 | NPC170485 |
Intermediate Similarity | 0.7669 | NPC251466 |
Intermediate Similarity | 0.7661 | NPC21890 |
Intermediate Similarity | 0.7656 | NPC474040 |
Intermediate Similarity | 0.7656 | NPC122009 |
Intermediate Similarity | 0.7652 | NPC300955 |
Intermediate Similarity | 0.7652 | NPC228503 |
Intermediate Similarity | 0.7652 | NPC138248 |
Intermediate Similarity | 0.7647 | NPC118419 |
Intermediate Similarity | 0.7643 | NPC314682 |
Intermediate Similarity | 0.7642 | NPC474272 |
Intermediate Similarity | 0.7642 | NPC258056 |
Intermediate Similarity | 0.7639 | NPC95075 |
Intermediate Similarity | 0.7639 | NPC144863 |
Intermediate Similarity | 0.7639 | NPC90844 |
Intermediate Similarity | 0.7639 | NPC253883 |
Intermediate Similarity | 0.7638 | NPC33900 |
Intermediate Similarity | 0.7638 | NPC141090 |
Intermediate Similarity | 0.7634 | NPC298486 |
Intermediate Similarity | 0.763 | NPC160193 |
Intermediate Similarity | 0.7626 | NPC254610 |
Intermediate Similarity | 0.7626 | NPC193528 |
Intermediate Similarity | 0.7623 | NPC142297 |
Intermediate Similarity | 0.7622 | NPC185838 |
Intermediate Similarity | 0.7619 | NPC26601 |
Intermediate Similarity | 0.7619 | NPC142599 |
Intermediate Similarity | 0.7615 | NPC131868 |
Intermediate Similarity | 0.7615 | NPC212559 |
Intermediate Similarity | 0.7615 | NPC102639 |
Intermediate Similarity | 0.7612 | NPC41331 |
Intermediate Similarity | 0.7612 | NPC172403 |
Intermediate Similarity | 0.7612 | NPC53781 |
Intermediate Similarity | 0.7612 | NPC291449 |
Intermediate Similarity | 0.7603 | NPC478189 |
Intermediate Similarity | 0.76 | NPC329837 |
Intermediate Similarity | 0.7597 | NPC281298 |
Intermediate Similarity | 0.7597 | NPC310338 |
Intermediate Similarity | 0.7594 | NPC170583 |
Intermediate Similarity | 0.7594 | NPC71105 |
Intermediate Similarity | 0.7594 | NPC228771 |
Intermediate Similarity | 0.7594 | NPC152186 |
Intermediate Similarity | 0.7594 | NPC246133 |
Intermediate Similarity | 0.7594 | NPC182147 |
Intermediate Similarity | 0.7594 | NPC76119 |
Intermediate Similarity | 0.7594 | NPC29008 |
Intermediate Similarity | 0.7594 | NPC4286 |
Intermediate Similarity | 0.7594 | NPC266705 |
Intermediate Similarity | 0.7594 | NPC105718 |
Intermediate Similarity | 0.7594 | NPC278955 |
Intermediate Similarity | 0.7594 | NPC207541 |
Intermediate Similarity | 0.7594 | NPC9067 |
Intermediate Similarity | 0.7589 | NPC188163 |
Intermediate Similarity | 0.7589 | NPC474915 |
Intermediate Similarity | 0.7589 | NPC328750 |
Intermediate Similarity | 0.7589 | NPC213206 |
Intermediate Similarity | 0.7581 | NPC303521 |
Intermediate Similarity | 0.7578 | NPC293619 |
Intermediate Similarity | 0.7578 | NPC474933 |
Intermediate Similarity | 0.7576 | NPC140359 |
Intermediate Similarity | 0.7576 | NPC13020 |
Intermediate Similarity | 0.7571 | NPC210086 |
Intermediate Similarity | 0.7561 | NPC309982 |
Intermediate Similarity | 0.7559 | NPC47194 |
Intermediate Similarity | 0.7559 | NPC475815 |
Intermediate Similarity | 0.7559 | NPC473264 |
Intermediate Similarity | 0.7559 | NPC167934 |
Intermediate Similarity | 0.7557 | NPC251259 |
Intermediate Similarity | 0.7557 | NPC476633 |
Intermediate Similarity | 0.7556 | NPC469977 |
Intermediate Similarity | 0.7556 | NPC38017 |
Intermediate Similarity | 0.7556 | NPC23012 |
Intermediate Similarity | 0.7556 | NPC215300 |
Intermediate Similarity | 0.7554 | NPC42793 |
Intermediate Similarity | 0.7554 | NPC231884 |
Intermediate Similarity | 0.7554 | NPC167944 |
Intermediate Similarity | 0.7542 | NPC470161 |
Intermediate Similarity | 0.754 | NPC26524 |
Intermediate Similarity | 0.7538 | NPC41801 |
Intermediate Similarity | 0.7538 | NPC95614 |
Intermediate Similarity | 0.7538 | NPC227217 |
Intermediate Similarity | 0.7538 | NPC117780 |
Intermediate Similarity | 0.7538 | NPC165133 |
Intermediate Similarity | 0.7538 | NPC232316 |
Intermediate Similarity | 0.7538 | NPC56214 |
Intermediate Similarity | 0.7538 | NPC242885 |
Intermediate Similarity | 0.7537 | NPC218323 |
Intermediate Similarity | 0.7535 | NPC222039 |
Intermediate Similarity | 0.7535 | NPC100478 |
Intermediate Similarity | 0.7534 | NPC92541 |
Intermediate Similarity | 0.7534 | NPC219162 |
Intermediate Similarity | 0.7534 | NPC211296 |
Intermediate Similarity | 0.752 | NPC95716 |
Intermediate Similarity | 0.7519 | NPC474214 |
Intermediate Similarity | 0.7519 | NPC470626 |
Intermediate Similarity | 0.7519 | NPC61685 |
TTD   | DCL000335 |
DrugBank   | DB06594 |
ChEMBL   | CHEMBL10878 |
IUPHAR/BPS   | 198 |
PharmaGKB   | PA165958363 |
KEGG Drug   | D02578 |
PubChem CID   | 82148 |
ChEBI   | 134990 |
CAS Number   | 138112-76-2 |
Molecular Weight   | 243.13 |
ALogP   | -0.0805 |
MLogP   | 2.78 |
XLogP   | 4.193 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 7 |
TPSA   | 41.82 |
RO5 Violation   | 0 |