Drug ID:   | NPD2915 |
Drug Name:   | vinconate |
Molecular Formula:   | C18H20N2O2 |
Canonical SMILES:   | CCN1CCc2c3C1CC=C(n3c1c2cccc1)C(=O)OC |
Standard InCHI:   | InChI=1S/C18H20N2O2/c1-3-19-11-10-13-12-6-4-5-7-14(12)20-16(18(21)22-2)9-8-15(19)17(13)20/h4-7,9,15H,3,8,10-11H2,1-2H3 |
Standard InCHIKey:   | JWOSSISWAJNJIA-UHFFFAOYSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.8466 | NPC470509 |
Intermediate Similarity | 0.8443 | NPC14325 |
Intermediate Similarity | 0.8443 | NPC28848 |
Intermediate Similarity | 0.825 | NPC281094 |
Intermediate Similarity | 0.8246 | NPC143533 |
Intermediate Similarity | 0.8165 | NPC478186 |
Intermediate Similarity | 0.8121 | NPC478182 |
Intermediate Similarity | 0.8103 | NPC311858 |
Intermediate Similarity | 0.8089 | NPC20144 |
Intermediate Similarity | 0.8077 | NPC238499 |
Intermediate Similarity | 0.807 | NPC12649 |
Intermediate Similarity | 0.8036 | NPC65080 |
Intermediate Similarity | 0.8013 | NPC104483 |
Intermediate Similarity | 0.7989 | NPC19692 |
Intermediate Similarity | 0.7989 | NPC220151 |
Intermediate Similarity | 0.7944 | NPC472116 |
Intermediate Similarity | 0.7944 | NPC245916 |
Intermediate Similarity | 0.7939 | NPC293487 |
Intermediate Similarity | 0.7921 | NPC129909 |
Intermediate Similarity | 0.7919 | NPC469896 |
Intermediate Similarity | 0.7911 | NPC277157 |
Intermediate Similarity | 0.791 | NPC63199 |
Intermediate Similarity | 0.791 | NPC196251 |
Intermediate Similarity | 0.791 | NPC111602 |
Intermediate Similarity | 0.791 | NPC102338 |
Intermediate Similarity | 0.7886 | NPC470003 |
Intermediate Similarity | 0.7879 | NPC299594 |
Intermediate Similarity | 0.7833 | NPC198673 |
Intermediate Similarity | 0.7811 | NPC478183 |
Intermediate Similarity | 0.7803 | NPC234987 |
Intermediate Similarity | 0.779 | NPC289299 |
Intermediate Similarity | 0.779 | NPC57994 |
Intermediate Similarity | 0.7784 | NPC255229 |
Intermediate Similarity | 0.7784 | NPC81229 |
Intermediate Similarity | 0.7764 | NPC470440 |
Intermediate Similarity | 0.776 | NPC168911 |
Intermediate Similarity | 0.7738 | NPC478185 |
Intermediate Similarity | 0.7738 | NPC194881 |
Intermediate Similarity | 0.773 | NPC37548 |
Intermediate Similarity | 0.7727 | NPC472104 |
Intermediate Similarity | 0.7719 | NPC32534 |
Intermediate Similarity | 0.7714 | NPC24864 |
Intermediate Similarity | 0.7709 | NPC61435 |
Intermediate Similarity | 0.7692 | NPC271734 |
Intermediate Similarity | 0.7692 | NPC478184 |
Intermediate Similarity | 0.7684 | NPC258480 |
Intermediate Similarity | 0.7684 | NPC472119 |
Intermediate Similarity | 0.7673 | NPC88097 |
Intermediate Similarity | 0.7663 | NPC239954 |
Intermediate Similarity | 0.7651 | NPC470507 |
Intermediate Similarity | 0.7644 | NPC134586 |
Intermediate Similarity | 0.7643 | NPC198988 |
Intermediate Similarity | 0.763 | NPC161861 |
Intermediate Similarity | 0.7622 | NPC187951 |
Intermediate Similarity | 0.7622 | NPC192674 |
Intermediate Similarity | 0.7616 | NPC91895 |
Intermediate Similarity | 0.76 | NPC326575 |
Intermediate Similarity | 0.76 | NPC211997 |
Intermediate Similarity | 0.7598 | NPC66210 |
Intermediate Similarity | 0.7595 | NPC325252 |
Intermediate Similarity | 0.7593 | NPC242556 |
Intermediate Similarity | 0.7588 | NPC271797 |
Intermediate Similarity | 0.7588 | NPC8104 |
Intermediate Similarity | 0.7588 | NPC21174 |
Intermediate Similarity | 0.7586 | NPC469938 |
Intermediate Similarity | 0.7581 | NPC254240 |
Intermediate Similarity | 0.7581 | NPC128265 |
Intermediate Similarity | 0.7581 | NPC312870 |
Intermediate Similarity | 0.7581 | NPC199851 |
Intermediate Similarity | 0.7581 | NPC294909 |
Intermediate Similarity | 0.7576 | NPC40070 |
Intermediate Similarity | 0.7571 | NPC113626 |
Intermediate Similarity | 0.7557 | NPC219336 |
Intermediate Similarity | 0.7554 | NPC79356 |
Intermediate Similarity | 0.7554 | NPC102592 |
Intermediate Similarity | 0.7545 | NPC38736 |
Intermediate Similarity | 0.7542 | NPC280290 |
Intermediate Similarity | 0.75 | NPC15573 |
Intermediate Similarity | 0.75 | NPC217372 |
Intermediate Similarity | 0.75 | NPC183662 |
Intermediate Similarity | 0.7473 | NPC212213 |
Intermediate Similarity | 0.7469 | NPC473868 |
Intermediate Similarity | 0.7469 | NPC63157 |
Intermediate Similarity | 0.7459 | NPC472323 |
Intermediate Similarity | 0.7458 | NPC133261 |
Intermediate Similarity | 0.7444 | NPC133003 |
Intermediate Similarity | 0.7443 | NPC472122 |
Intermediate Similarity | 0.7443 | NPC24594 |
Intermediate Similarity | 0.744 | NPC471458 |
Intermediate Similarity | 0.7439 | NPC469525 |
Intermediate Similarity | 0.7432 | NPC472097 |
Intermediate Similarity | 0.7418 | NPC175474 |
Intermediate Similarity | 0.7416 | NPC91179 |
Intermediate Similarity | 0.7416 | NPC73994 |
Intermediate Similarity | 0.7416 | NPC15840 |
Intermediate Similarity | 0.7412 | NPC475990 |
Intermediate Similarity | 0.741 | NPC124005 |
Intermediate Similarity | 0.7407 | NPC59084 |
Intermediate Similarity | 0.7407 | NPC2949 |
Intermediate Similarity | 0.7396 | NPC287208 |
Intermediate Similarity | 0.7396 | NPC51054 |
Intermediate Similarity | 0.7391 | NPC472292 |
Intermediate Similarity | 0.7389 | NPC22079 |
Intermediate Similarity | 0.7384 | NPC469541 |
Intermediate Similarity | 0.7382 | NPC238457 |
Intermediate Similarity | 0.7377 | NPC314333 |
Intermediate Similarity | 0.7377 | NPC472112 |
Intermediate Similarity | 0.7371 | NPC158129 |
Intermediate Similarity | 0.7366 | NPC472293 |
Intermediate Similarity | 0.736 | NPC276540 |
Intermediate Similarity | 0.736 | NPC11126 |
Intermediate Similarity | 0.736 | NPC233050 |
Intermediate Similarity | 0.7351 | NPC472295 |
Intermediate Similarity | 0.7351 | NPC269886 |
Intermediate Similarity | 0.7351 | NPC472210 |
Intermediate Similarity | 0.7351 | NPC247735 |
Intermediate Similarity | 0.7351 | NPC81802 |
Intermediate Similarity | 0.7349 | NPC21605 |
Intermediate Similarity | 0.7348 | NPC79062 |
Intermediate Similarity | 0.7348 | NPC472107 |
Intermediate Similarity | 0.7347 | NPC477979 |
Intermediate Similarity | 0.7345 | NPC84347 |
Intermediate Similarity | 0.7337 | NPC476219 |
Intermediate Similarity | 0.7333 | NPC81561 |
Intermediate Similarity | 0.7333 | NPC159125 |
Intermediate Similarity | 0.7333 | NPC470205 |
Intermediate Similarity | 0.7329 | NPC314102 |
Intermediate Similarity | 0.7329 | NPC251722 |
Intermediate Similarity | 0.7329 | NPC150259 |
Intermediate Similarity | 0.7326 | NPC469736 |
Intermediate Similarity | 0.7318 | NPC187827 |
Intermediate Similarity | 0.7318 | NPC472105 |
Intermediate Similarity | 0.7316 | NPC295898 |
Intermediate Similarity | 0.7316 | NPC57398 |
Intermediate Similarity | 0.731 | NPC6436 |
Intermediate Similarity | 0.7308 | NPC478077 |
Intermediate Similarity | 0.7306 | NPC266249 |
Intermediate Similarity | 0.7303 | NPC145885 |
Intermediate Similarity | 0.7303 | NPC84827 |
Intermediate Similarity | 0.7303 | NPC14113 |
Intermediate Similarity | 0.7297 | NPC472113 |
Intermediate Similarity | 0.7297 | NPC55493 |
Intermediate Similarity | 0.7294 | NPC285469 |
Intermediate Similarity | 0.7293 | NPC228835 |
Intermediate Similarity | 0.7289 | NPC129042 |
Intermediate Similarity | 0.7278 | NPC243381 |
Intermediate Similarity | 0.7278 | NPC275292 |
Intermediate Similarity | 0.7273 | NPC6982 |
Intermediate Similarity | 0.7267 | NPC148140 |
Intermediate Similarity | 0.7267 | NPC473320 |
Intermediate Similarity | 0.7267 | NPC218268 |
Intermediate Similarity | 0.7262 | NPC33421 |
Intermediate Similarity | 0.7257 | NPC317430 |
Intermediate Similarity | 0.7249 | NPC472297 |
Intermediate Similarity | 0.7249 | NPC81535 |
Intermediate Similarity | 0.7249 | NPC472296 |
Intermediate Similarity | 0.7246 | NPC477974 |
Intermediate Similarity | 0.7246 | NPC470111 |
Intermediate Similarity | 0.7245 | NPC118940 |
Intermediate Similarity | 0.724 | NPC132539 |
Intermediate Similarity | 0.7238 | NPC472110 |
Intermediate Similarity | 0.7238 | NPC472109 |
Intermediate Similarity | 0.7235 | NPC476297 |
Intermediate Similarity | 0.7232 | NPC472123 |
Intermediate Similarity | 0.7231 | NPC123839 |
Intermediate Similarity | 0.7229 | NPC204141 |
Intermediate Similarity | 0.7209 | NPC221786 |
Intermediate Similarity | 0.7209 | NPC474880 |
Intermediate Similarity | 0.7207 | NPC83774 |
Intermediate Similarity | 0.72 | NPC56233 |
Intermediate Similarity | 0.7198 | NPC21429 |
Intermediate Similarity | 0.7198 | NPC284678 |
Intermediate Similarity | 0.7196 | NPC474916 |
Intermediate Similarity | 0.7195 | NPC115611 |
Intermediate Similarity | 0.7193 | NPC184476 |
Intermediate Similarity | 0.7189 | NPC329858 |
Intermediate Similarity | 0.7189 | NPC324091 |
Intermediate Similarity | 0.7184 | NPC472587 |
Intermediate Similarity | 0.7179 | NPC477548 |
Intermediate Similarity | 0.7175 | NPC126492 |
Intermediate Similarity | 0.7173 | NPC471944 |
Intermediate Similarity | 0.7171 | NPC54102 |
Intermediate Similarity | 0.7171 | NPC162689 |
Intermediate Similarity | 0.7168 | NPC322644 |
Intermediate Similarity | 0.7168 | NPC229173 |
Intermediate Similarity | 0.716 | NPC105818 |
Intermediate Similarity | 0.716 | NPC24678 |
Intermediate Similarity | 0.7158 | NPC282103 |
Intermediate Similarity | 0.7151 | NPC121903 |
Intermediate Similarity | 0.7151 | NPC473763 |
Intermediate Similarity | 0.7151 | NPC129721 |
Intermediate Similarity | 0.7151 | NPC117244 |
Intermediate Similarity | 0.7143 | NPC2165 |
Intermediate Similarity | 0.7143 | NPC139291 |
Intermediate Similarity | 0.7143 | NPC195507 |
Intermediate Similarity | 0.7143 | NPC472108 |
Intermediate Similarity | 0.7135 | NPC34508 |
Intermediate Similarity | 0.7135 | NPC207726 |
Intermediate Similarity | 0.7128 | NPC82548 |
Intermediate Similarity | 0.7127 | NPC16659 |
TTD   | DIB011336 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 296.15 |
ALogP   | 0.8837 |
MLogP   | 3 |
XLogP   | 3.97 |
HDA   | 4 |
HBD   | 0 |
Rotatable Bonds   | 5 |
TPSA   | 34.47 |
RO5 Violation   | 0 |