Drug ID:   | NPD2186 |
Drug Name:   | Gabexate |
Molecular Formula:   | C16H23N3O4 |
Canonical SMILES:   | CCOC(=O)c1ccc(cc1)OC(=O)CCCCCNC(=N)N |
Standard InCHI:   | InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) |
Standard InCHIKey:   | YKGYIDJEEQRWQH-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD; 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 |
---|---|---|
Intermediate Similarity | 0.816 | NPC254053 |
Intermediate Similarity | 0.8144 | NPC235194 |
Intermediate Similarity | 0.7974 | NPC17760 |
Intermediate Similarity | 0.7902 | NPC221798 |
Intermediate Similarity | 0.7762 | NPC291189 |
Intermediate Similarity | 0.7762 | NPC69403 |
Intermediate Similarity | 0.7707 | NPC214239 |
Intermediate Similarity | 0.7698 | NPC220540 |
Intermediate Similarity | 0.7671 | NPC475236 |
Intermediate Similarity | 0.7568 | NPC2596 |
Intermediate Similarity | 0.7518 | NPC470860 |
Intermediate Similarity | 0.75 | NPC37512 |
Intermediate Similarity | 0.7483 | NPC61779 |
Intermediate Similarity | 0.7483 | NPC165556 |
Intermediate Similarity | 0.7417 | NPC470392 |
Intermediate Similarity | 0.7413 | NPC293424 |
Intermediate Similarity | 0.7376 | NPC252004 |
Intermediate Similarity | 0.7351 | NPC282230 |
Intermediate Similarity | 0.7351 | NPC183348 |
Intermediate Similarity | 0.7308 | NPC253616 |
Intermediate Similarity | 0.7303 | NPC15083 |
Intermediate Similarity | 0.7303 | NPC104854 |
Intermediate Similarity | 0.7303 | NPC196979 |
Intermediate Similarity | 0.7303 | NPC470977 |
Intermediate Similarity | 0.7303 | NPC470976 |
Intermediate Similarity | 0.7292 | NPC94298 |
Intermediate Similarity | 0.7292 | NPC27633 |
Intermediate Similarity | 0.7285 | NPC66246 |
Intermediate Similarity | 0.7285 | NPC170546 |
Intermediate Similarity | 0.7273 | NPC196708 |
Intermediate Similarity | 0.7273 | NPC311339 |
Intermediate Similarity | 0.7267 | NPC121104 |
Intermediate Similarity | 0.7246 | NPC26353 |
Intermediate Similarity | 0.7244 | NPC268081 |
Intermediate Similarity | 0.7237 | NPC327457 |
Intermediate Similarity | 0.7237 | NPC86774 |
Intermediate Similarity | 0.7219 | NPC2401 |
Intermediate Similarity | 0.7219 | NPC35345 |
Intermediate Similarity | 0.7215 | NPC136095 |
Intermediate Similarity | 0.7209 | NPC227683 |
Intermediate Similarity | 0.72 | NPC204579 |
Intermediate Similarity | 0.72 | NPC154275 |
Intermediate Similarity | 0.72 | NPC110211 |
Intermediate Similarity | 0.7194 | NPC291837 |
Intermediate Similarity | 0.7192 | NPC230951 |
Intermediate Similarity | 0.717 | NPC470856 |
Intermediate Similarity | 0.717 | NPC184053 |
Intermediate Similarity | 0.7163 | NPC23332 |
Intermediate Similarity | 0.7163 | NPC57879 |
Intermediate Similarity | 0.7153 | NPC131192 |
Intermediate Similarity | 0.7152 | NPC36414 |
Intermediate Similarity | 0.7143 | NPC266425 |
Intermediate Similarity | 0.7133 | NPC49938 |
Intermediate Similarity | 0.7124 | NPC109778 |
Intermediate Similarity | 0.7123 | NPC264976 |
Intermediate Similarity | 0.7122 | NPC157473 |
Intermediate Similarity | 0.7122 | NPC151530 |
Intermediate Similarity | 0.7115 | NPC66705 |
Intermediate Similarity | 0.7115 | NPC229128 |
Intermediate Similarity | 0.7115 | NPC125269 |
Intermediate Similarity | 0.7114 | NPC328267 |
Intermediate Similarity | 0.7107 | NPC80098 |
Intermediate Similarity | 0.7107 | NPC472515 |
Intermediate Similarity | 0.7103 | NPC469954 |
Intermediate Similarity | 0.7097 | NPC288743 |
Intermediate Similarity | 0.7097 | NPC66158 |
Intermediate Similarity | 0.7092 | NPC25067 |
Intermediate Similarity | 0.7092 | NPC88868 |
Intermediate Similarity | 0.7092 | NPC183648 |
Intermediate Similarity | 0.7092 | NPC231251 |
Intermediate Similarity | 0.7089 | NPC103001 |
Intermediate Similarity | 0.7081 | NPC473090 |
Intermediate Similarity | 0.7067 | NPC184219 |
Intermediate Similarity | 0.7063 | NPC26524 |
Intermediate Similarity | 0.7059 | NPC238309 |
Intermediate Similarity | 0.705 | NPC176971 |
Intermediate Similarity | 0.7044 | NPC473988 |
Intermediate Similarity | 0.7041 | NPC158900 |
Intermediate Similarity | 0.7039 | NPC264428 |
Intermediate Similarity | 0.7032 | NPC175159 |
Intermediate Similarity | 0.7032 | NPC132308 |
Intermediate Similarity | 0.7027 | NPC235190 |
Intermediate Similarity | 0.7027 | NPC180006 |
Intermediate Similarity | 0.7027 | NPC163200 |
Intermediate Similarity | 0.7025 | NPC254741 |
Intermediate Similarity | 0.7025 | NPC160747 |
Intermediate Similarity | 0.7021 | NPC259554 |
Intermediate Similarity | 0.702 | NPC473626 |
Intermediate Similarity | 0.702 | NPC470858 |
Intermediate Similarity | 0.702 | NPC65041 |
Intermediate Similarity | 0.702 | NPC2771 |
Intermediate Similarity | 0.7018 | NPC66490 |
Intermediate Similarity | 0.7013 | NPC285776 |
Intermediate Similarity | 0.7013 | NPC42292 |
Intermediate Similarity | 0.7013 | NPC307732 |
Intermediate Similarity | 0.7011 | NPC472894 |
Intermediate Similarity | 0.7006 | NPC61499 |
Intermediate Similarity | 0.7 | NPC11799 |
Intermediate Similarity | 0.7 | NPC141252 |
Intermediate Similarity | 0.7 | NPC51181 |
Intermediate Similarity | 0.7 | NPC908 |
Intermediate Similarity | 0.7 | NPC138438 |
Intermediate Similarity | 0.7 | NPC326065 |
Remote Similarity | 0.6993 | NPC473907 |
Remote Similarity | 0.6987 | NPC203817 |
Remote Similarity | 0.6987 | NPC101294 |
Remote Similarity | 0.6987 | NPC473655 |
Remote Similarity | 0.6987 | NPC55147 |
Remote Similarity | 0.6987 | NPC54503 |
Remote Similarity | 0.6986 | NPC217423 |
Remote Similarity | 0.6986 | NPC45104 |
Remote Similarity | 0.6982 | NPC22014 |
Remote Similarity | 0.6981 | NPC38153 |
Remote Similarity | 0.6981 | NPC188879 |
Remote Similarity | 0.6978 | NPC238115 |
Remote Similarity | 0.6978 | NPC128730 |
Remote Similarity | 0.6974 | NPC474476 |
Remote Similarity | 0.6971 | NPC329992 |
Remote Similarity | 0.6968 | NPC472517 |
Remote Similarity | 0.6962 | NPC294470 |
Remote Similarity | 0.6962 | NPC48202 |
Remote Similarity | 0.6962 | NPC99854 |
Remote Similarity | 0.6957 | NPC474037 |
Remote Similarity | 0.6957 | NPC307990 |
Remote Similarity | 0.6957 | NPC16455 |
Remote Similarity | 0.6954 | NPC89630 |
Remote Similarity | 0.6954 | NPC255073 |
Remote Similarity | 0.6951 | NPC286038 |
Remote Similarity | 0.6949 | NPC309692 |
Remote Similarity | 0.6948 | NPC473894 |
Remote Similarity | 0.6948 | NPC194979 |
Remote Similarity | 0.6948 | NPC211120 |
Remote Similarity | 0.6943 | NPC237227 |
Remote Similarity | 0.6937 | NPC124269 |
Remote Similarity | 0.6933 | NPC311219 |
Remote Similarity | 0.6933 | NPC67300 |
Remote Similarity | 0.6929 | NPC1065 |
Remote Similarity | 0.6929 | NPC326447 |
Remote Similarity | 0.6928 | NPC475496 |
Remote Similarity | 0.6928 | NPC49852 |
Remote Similarity | 0.6928 | NPC293387 |
Remote Similarity | 0.6928 | NPC311753 |
Remote Similarity | 0.6923 | NPC169766 |
Remote Similarity | 0.6923 | NPC470859 |
Remote Similarity | 0.6923 | NPC278556 |
Remote Similarity | 0.6923 | NPC284424 |
Remote Similarity | 0.6923 | NPC302844 |
Remote Similarity | 0.6918 | NPC187826 |
Remote Similarity | 0.6918 | NPC240593 |
Remote Similarity | 0.6918 | NPC471069 |
Remote Similarity | 0.6918 | NPC471068 |
Remote Similarity | 0.6918 | NPC472516 |
Remote Similarity | 0.6914 | NPC471644 |
Remote Similarity | 0.6914 | NPC471640 |
Remote Similarity | 0.6909 | NPC472969 |
Remote Similarity | 0.6909 | NPC66991 |
Remote Similarity | 0.6908 | NPC124776 |
Remote Similarity | 0.6908 | NPC52035 |
Remote Similarity | 0.6906 | NPC283546 |
Remote Similarity | 0.6903 | NPC299010 |
Remote Similarity | 0.6899 | NPC307682 |
Remote Similarity | 0.6899 | NPC236974 |
Remote Similarity | 0.6899 | NPC144027 |
Remote Similarity | 0.6899 | NPC212729 |
Remote Similarity | 0.6894 | NPC11566 |
Remote Similarity | 0.6894 | NPC230902 |
Remote Similarity | 0.6894 | NPC473209 |
Remote Similarity | 0.6894 | NPC79908 |
Remote Similarity | 0.6892 | NPC281356 |
Remote Similarity | 0.6892 | NPC298796 |
Remote Similarity | 0.689 | NPC171656 |
Remote Similarity | 0.689 | NPC208584 |
Remote Similarity | 0.689 | NPC291153 |
Remote Similarity | 0.6887 | NPC109675 |
Remote Similarity | 0.6887 | NPC273772 |
Remote Similarity | 0.6886 | NPC191104 |
Remote Similarity | 0.6883 | NPC293453 |
Remote Similarity | 0.6883 | NPC125887 |
Remote Similarity | 0.6883 | NPC472519 |
Remote Similarity | 0.6883 | NPC473744 |
Remote Similarity | 0.6879 | NPC159418 |
Remote Similarity | 0.6879 | NPC229646 |
Remote Similarity | 0.6879 | NPC470441 |
Remote Similarity | 0.6879 | NPC283823 |
Remote Similarity | 0.6875 | NPC471070 |
Remote Similarity | 0.6875 | NPC207516 |
Remote Similarity | 0.6875 | NPC259685 |
Remote Similarity | 0.6875 | NPC471072 |
Remote Similarity | 0.6875 | NPC471071 |
Remote Similarity | 0.6875 | NPC307883 |
Remote Similarity | 0.6871 | NPC469978 |
Remote Similarity | 0.6871 | NPC471643 |
Remote Similarity | 0.6871 | NPC471639 |
Remote Similarity | 0.6871 | NPC471028 |
Remote Similarity | 0.6871 | NPC469615 |
Remote Similarity | 0.6867 | NPC98809 |
Remote Similarity | 0.6867 | NPC476394 |
Remote Similarity | 0.6863 | NPC127604 |
Remote Similarity | 0.6859 | NPC125153 |
Remote Similarity | 0.6857 | NPC473855 |
Molecular Weight   | 321.17 |
ALogP   | -1.1166 |
MLogP   | 2.45 |
XLogP   | 3.065 |
HDA   | 6 |
HBD   | 3 |
Rotatable Bonds   | 14 |
TPSA   | 114.5 |
RO5 Violation   | 1 |