Drug ID:   | NPD1771 |
Drug Name:   | |
Molecular Formula:   | C15H22N2O3 |
Canonical SMILES:   | CCCCOc1cc(ccc1OC)CC1CN=C(N1)O |
Standard InCHI:   | InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18) |
Standard InCHIKey:   | PDMUULPVBYQBBK-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 |
---|---|---|
Intermediate Similarity | 0.8333 | NPC298486 |
Intermediate Similarity | 0.8 | NPC13397 |
Intermediate Similarity | 0.7899 | NPC120075 |
Intermediate Similarity | 0.7872 | NPC211992 |
Intermediate Similarity | 0.7862 | NPC471306 |
Intermediate Similarity | 0.7862 | NPC471321 |
Intermediate Similarity | 0.7808 | NPC262641 |
Intermediate Similarity | 0.78 | NPC253429 |
Intermediate Similarity | 0.7762 | NPC140359 |
Intermediate Similarity | 0.7762 | NPC13020 |
Intermediate Similarity | 0.7736 | NPC292003 |
Intermediate Similarity | 0.7671 | NPC291847 |
Intermediate Similarity | 0.7669 | NPC247251 |
Intermediate Similarity | 0.7655 | NPC320242 |
Intermediate Similarity | 0.7613 | NPC294249 |
Intermediate Similarity | 0.7609 | NPC26524 |
Intermediate Similarity | 0.7603 | NPC301713 |
Intermediate Similarity | 0.7595 | NPC60538 |
Intermediate Similarity | 0.7595 | NPC207824 |
Intermediate Similarity | 0.7584 | NPC97870 |
Intermediate Similarity | 0.7584 | NPC307123 |
Intermediate Similarity | 0.7584 | NPC247018 |
Intermediate Similarity | 0.7551 | NPC153990 |
Intermediate Similarity | 0.7533 | NPC160692 |
Intermediate Similarity | 0.7532 | NPC323204 |
Intermediate Similarity | 0.7531 | NPC37205 |
Intermediate Similarity | 0.7531 | NPC160931 |
Intermediate Similarity | 0.7517 | NPC329595 |
Intermediate Similarity | 0.7517 | NPC326599 |
Intermediate Similarity | 0.75 | NPC277669 |
Intermediate Similarity | 0.75 | NPC76213 |
Intermediate Similarity | 0.7466 | NPC105513 |
Intermediate Similarity | 0.7464 | NPC21890 |
Intermediate Similarity | 0.7434 | NPC11147 |
Intermediate Similarity | 0.7434 | NPC237227 |
Intermediate Similarity | 0.7415 | NPC136112 |
Intermediate Similarity | 0.7415 | NPC141739 |
Intermediate Similarity | 0.7351 | NPC130595 |
Intermediate Similarity | 0.7351 | NPC214869 |
Intermediate Similarity | 0.7351 | NPC118419 |
Intermediate Similarity | 0.7351 | NPC93882 |
Intermediate Similarity | 0.7343 | NPC85276 |
Intermediate Similarity | 0.7342 | NPC130926 |
Intermediate Similarity | 0.7338 | NPC193528 |
Intermediate Similarity | 0.7329 | NPC274026 |
Intermediate Similarity | 0.7315 | NPC172403 |
Intermediate Similarity | 0.7308 | NPC204546 |
Intermediate Similarity | 0.7308 | NPC66518 |
Intermediate Similarity | 0.7305 | NPC124433 |
Intermediate Similarity | 0.7305 | NPC475393 |
Intermediate Similarity | 0.7305 | NPC293871 |
Intermediate Similarity | 0.7303 | NPC313737 |
Intermediate Similarity | 0.7303 | NPC6854 |
Intermediate Similarity | 0.7303 | NPC285078 |
Intermediate Similarity | 0.7301 | NPC2295 |
Intermediate Similarity | 0.7301 | NPC477564 |
Intermediate Similarity | 0.7285 | NPC476570 |
Intermediate Similarity | 0.7285 | NPC114102 |
Intermediate Similarity | 0.7267 | NPC469977 |
Intermediate Similarity | 0.7267 | NPC155838 |
Intermediate Similarity | 0.7255 | NPC218530 |
Intermediate Similarity | 0.7251 | NPC108434 |
Intermediate Similarity | 0.7251 | NPC475215 |
Intermediate Similarity | 0.725 | NPC277857 |
Intermediate Similarity | 0.725 | NPC115144 |
Intermediate Similarity | 0.7246 | NPC97811 |
Intermediate Similarity | 0.7244 | NPC314682 |
Intermediate Similarity | 0.7239 | NPC82285 |
Intermediate Similarity | 0.7239 | NPC133011 |
Intermediate Similarity | 0.7233 | NPC185838 |
Intermediate Similarity | 0.7226 | NPC318591 |
Intermediate Similarity | 0.7226 | NPC231163 |
Intermediate Similarity | 0.7219 | NPC160193 |
Intermediate Similarity | 0.7219 | NPC195749 |
Intermediate Similarity | 0.7219 | NPC470706 |
Intermediate Similarity | 0.7219 | NPC52029 |
Intermediate Similarity | 0.7219 | NPC35961 |
Intermediate Similarity | 0.7214 | NPC55300 |
Intermediate Similarity | 0.72 | NPC157740 |
Intermediate Similarity | 0.72 | NPC191302 |
Intermediate Similarity | 0.72 | NPC99798 |
Intermediate Similarity | 0.7197 | NPC213206 |
Intermediate Similarity | 0.7197 | NPC188163 |
Intermediate Similarity | 0.7197 | NPC474915 |
Intermediate Similarity | 0.7197 | NPC328750 |
Intermediate Similarity | 0.7193 | NPC164608 |
Intermediate Similarity | 0.7174 | NPC258171 |
Intermediate Similarity | 0.7171 | NPC308885 |
Intermediate Similarity | 0.7171 | NPC255550 |
Intermediate Similarity | 0.7163 | NPC165646 |
Intermediate Similarity | 0.7162 | NPC328267 |
Intermediate Similarity | 0.7161 | NPC42793 |
Intermediate Similarity | 0.7161 | NPC231884 |
Intermediate Similarity | 0.7161 | NPC167944 |
Intermediate Similarity | 0.7152 | NPC187022 |
Intermediate Similarity | 0.7152 | NPC147247 |
Intermediate Similarity | 0.7152 | NPC246974 |
Intermediate Similarity | 0.7152 | NPC80129 |
Intermediate Similarity | 0.7143 | NPC179825 |
Intermediate Similarity | 0.7143 | NPC321505 |
Intermediate Similarity | 0.7143 | NPC191376 |
Intermediate Similarity | 0.7143 | NPC137685 |
Intermediate Similarity | 0.7134 | NPC203424 |
Intermediate Similarity | 0.7134 | NPC206372 |
Intermediate Similarity | 0.7133 | NPC236347 |
Intermediate Similarity | 0.7133 | NPC251466 |
Intermediate Similarity | 0.7133 | NPC323775 |
Intermediate Similarity | 0.7133 | NPC156944 |
Intermediate Similarity | 0.7123 | NPC263835 |
Intermediate Similarity | 0.7115 | NPC312770 |
Intermediate Similarity | 0.7115 | NPC204848 |
Intermediate Similarity | 0.7115 | NPC41473 |
Intermediate Similarity | 0.7115 | NPC160607 |
Intermediate Similarity | 0.7115 | NPC14600 |
Intermediate Similarity | 0.7114 | NPC300955 |
Intermediate Similarity | 0.7108 | NPC126519 |
Intermediate Similarity | 0.7108 | NPC203784 |
Intermediate Similarity | 0.7108 | NPC323443 |
Intermediate Similarity | 0.7108 | NPC180756 |
Intermediate Similarity | 0.7108 | NPC170503 |
Intermediate Similarity | 0.7099 | NPC147390 |
Intermediate Similarity | 0.7099 | NPC135538 |
Intermediate Similarity | 0.7099 | NPC476571 |
Intermediate Similarity | 0.7099 | NPC24233 |
Intermediate Similarity | 0.7099 | NPC246587 |
Intermediate Similarity | 0.7099 | NPC428 |
Intermediate Similarity | 0.7086 | NPC251571 |
Intermediate Similarity | 0.7086 | NPC291449 |
Intermediate Similarity | 0.7086 | NPC41331 |
Intermediate Similarity | 0.7086 | NPC186898 |
Intermediate Similarity | 0.707 | NPC299583 |
Intermediate Similarity | 0.7067 | NPC170583 |
Intermediate Similarity | 0.7067 | NPC246133 |
Intermediate Similarity | 0.7067 | NPC182147 |
Intermediate Similarity | 0.7067 | NPC207541 |
Intermediate Similarity | 0.7067 | NPC152186 |
Intermediate Similarity | 0.7067 | NPC71105 |
Intermediate Similarity | 0.7062 | NPC138083 |
Intermediate Similarity | 0.7059 | NPC284183 |
Intermediate Similarity | 0.7059 | NPC4138 |
Intermediate Similarity | 0.7059 | NPC121275 |
Intermediate Similarity | 0.7051 | NPC131204 |
Intermediate Similarity | 0.7051 | NPC301050 |
Intermediate Similarity | 0.7037 | NPC476151 |
Intermediate Similarity | 0.703 | NPC148898 |
Intermediate Similarity | 0.7029 | NPC42383 |
Intermediate Similarity | 0.7029 | NPC32064 |
Intermediate Similarity | 0.7024 | NPC59028 |
Intermediate Similarity | 0.7024 | NPC92191 |
Intermediate Similarity | 0.7018 | NPC81247 |
Intermediate Similarity | 0.7018 | NPC476573 |
Intermediate Similarity | 0.7018 | NPC124657 |
Intermediate Similarity | 0.7018 | NPC35627 |
Intermediate Similarity | 0.7006 | NPC247639 |
Intermediate Similarity | 0.7006 | NPC147091 |
Intermediate Similarity | 0.7006 | NPC25084 |
Intermediate Similarity | 0.7 | NPC128019 |
Intermediate Similarity | 0.7 | NPC476567 |
Intermediate Similarity | 0.7 | NPC136860 |
Remote Similarity | 0.6994 | NPC475959 |
Remote Similarity | 0.6994 | NPC109925 |
Remote Similarity | 0.6994 | NPC470935 |
Remote Similarity | 0.6994 | NPC471032 |
Remote Similarity | 0.6987 | NPC475828 |
Remote Similarity | 0.6982 | NPC158900 |
Remote Similarity | 0.6975 | NPC473934 |
Remote Similarity | 0.6971 | NPC181905 |
Remote Similarity | 0.6964 | NPC78359 |
Remote Similarity | 0.6964 | NPC315707 |
Remote Similarity | 0.6964 | NPC65490 |
Remote Similarity | 0.6964 | NPC40389 |
Remote Similarity | 0.6964 | NPC129603 |
Remote Similarity | 0.6964 | NPC148014 |
Remote Similarity | 0.6959 | NPC39103 |
Remote Similarity | 0.6959 | NPC2770 |
Remote Similarity | 0.6959 | NPC183262 |
Remote Similarity | 0.6957 | NPC292792 |
Remote Similarity | 0.6951 | NPC477565 |
Remote Similarity | 0.6951 | NPC103379 |
Remote Similarity | 0.6943 | NPC7018 |
Remote Similarity | 0.6933 | NPC51957 |
Remote Similarity | 0.6933 | NPC217277 |
Remote Similarity | 0.6933 | NPC16107 |
Remote Similarity | 0.6933 | NPC476144 |
Remote Similarity | 0.6933 | NPC210437 |
Remote Similarity | 0.6933 | NPC106295 |
Remote Similarity | 0.6929 | NPC227894 |
Remote Similarity | 0.6928 | NPC114124 |
Remote Similarity | 0.6927 | NPC276120 |
Remote Similarity | 0.6923 | NPC146422 |
Remote Similarity | 0.6919 | NPC86144 |
Remote Similarity | 0.6919 | NPC317272 |
Remote Similarity | 0.6919 | NPC304659 |
Remote Similarity | 0.6919 | NPC42549 |
Remote Similarity | 0.6919 | NPC250846 |
Remote Similarity | 0.6919 | NPC256012 |
Remote Similarity | 0.6919 | NPC268503 |
Remote Similarity | 0.6919 | NPC240841 |
Remote Similarity | 0.6918 | NPC83289 |
Remote Similarity | 0.6918 | NPC212850 |
TTD   | DNC004221; DNC001219 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 5087 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 278.16 |
ALogP   | -0.9941 |
MLogP   | 2.56 |
XLogP   | 2.952 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 10 |
TPSA   | 63.08 |
RO5 Violation   | 0 |