Drug ID:   | NPD7814 |
Drug Name:   | Gadofosveset |
Molecular Formula:   | C33H44N3O14P.Gd |
Canonical SMILES:   | OC(=O)CN([C@H](CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)COP(=O)(OC1CCC(CC1)(c1ccccc1)c1ccccc1)O)CC(=O)O.[Gd+3] |
Standard InCHI:   | InChI=1S/C33H44N3O14P.Gd/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+3/t26-;/m1./s1 |
Standard InCHIKey:   | ZSDLYSDDELEVDD-UFTMZEDQSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.7259 | NPC136453 |
Intermediate Similarity | 0.7206 | NPC89923 |
Intermediate Similarity | 0.7206 | NPC239990 |
Intermediate Similarity | 0.7206 | NPC71933 |
Intermediate Similarity | 0.7206 | NPC105114 |
Intermediate Similarity | 0.7206 | NPC152850 |
Intermediate Similarity | 0.7083 | NPC161069 |
Intermediate Similarity | 0.705 | NPC157311 |
Intermediate Similarity | 0.7042 | NPC127741 |
Intermediate Similarity | 0.7 | NPC8761 |
Intermediate Similarity | 0.7 | NPC44805 |
Remote Similarity | 0.6944 | NPC476259 |
Remote Similarity | 0.6897 | NPC168113 |
Remote Similarity | 0.6892 | NPC138775 |
Remote Similarity | 0.6879 | NPC246079 |
Remote Similarity | 0.6849 | NPC197682 |
Remote Similarity | 0.6849 | NPC176226 |
Remote Similarity | 0.6835 | NPC319766 |
Remote Similarity | 0.6831 | NPC313663 |
Remote Similarity | 0.6815 | NPC45777 |
Remote Similarity | 0.6815 | NPC477061 |
Remote Similarity | 0.6791 | NPC470546 |
Remote Similarity | 0.6767 | NPC470544 |
Remote Similarity | 0.6757 | NPC5620 |
Remote Similarity | 0.6757 | NPC209509 |
Remote Similarity | 0.6744 | NPC292758 |
Remote Similarity | 0.6744 | NPC65855 |
Remote Similarity | 0.6735 | NPC139326 |
Remote Similarity | 0.6716 | NPC470545 |
Remote Similarity | 0.6712 | NPC163392 |
Remote Similarity | 0.6712 | NPC239762 |
Remote Similarity | 0.6691 | NPC47667 |
Remote Similarity | 0.669 | NPC478140 |
Remote Similarity | 0.6667 | NPC263493 |
Remote Similarity | 0.6667 | NPC469426 |
Remote Similarity | 0.6667 | NPC469427 |
Remote Similarity | 0.6667 | NPC473322 |
Remote Similarity | 0.6667 | NPC46427 |
Remote Similarity | 0.6667 | NPC269398 |
Remote Similarity | 0.6623 | NPC105717 |
Remote Similarity | 0.6613 | NPC322598 |
Remote Similarity | 0.6594 | NPC252878 |
Remote Similarity | 0.6579 | NPC129666 |
Remote Similarity | 0.6575 | NPC471264 |
Remote Similarity | 0.6575 | NPC68865 |
Remote Similarity | 0.6575 | NPC471265 |
Remote Similarity | 0.6573 | NPC255447 |
Remote Similarity | 0.6571 | NPC477249 |
Remote Similarity | 0.6571 | NPC477248 |
Remote Similarity | 0.6558 | NPC122590 |
Remote Similarity | 0.6556 | NPC145113 |
Remote Similarity | 0.6549 | NPC111428 |
Remote Similarity | 0.6547 | NPC35996 |
Remote Similarity | 0.6544 | NPC310467 |
Remote Similarity | 0.6533 | NPC473922 |
Remote Similarity | 0.6531 | NPC132636 |
Remote Similarity | 0.6522 | NPC71684 |
Remote Similarity | 0.6503 | NPC69496 |
Remote Similarity | 0.6483 | NPC287401 |
Remote Similarity | 0.6475 | NPC169485 |
Remote Similarity | 0.6475 | NPC317474 |
Remote Similarity | 0.6475 | NPC213126 |
Remote Similarity | 0.6475 | NPC291027 |
Remote Similarity | 0.6475 | NPC84281 |
Remote Similarity | 0.6471 | NPC94602 |
Remote Similarity | 0.6471 | NPC169328 |
Remote Similarity | 0.6467 | NPC476978 |
Remote Similarity | 0.6467 | NPC475128 |
Remote Similarity | 0.6454 | NPC474847 |
Remote Similarity | 0.6452 | NPC286551 |
Remote Similarity | 0.6449 | NPC476990 |
Remote Similarity | 0.6449 | NPC478016 |
Remote Similarity | 0.6449 | NPC478014 |
Remote Similarity | 0.6449 | NPC478015 |
Remote Similarity | 0.6447 | NPC475578 |
Remote Similarity | 0.6447 | NPC225648 |
Remote Similarity | 0.6447 | NPC329761 |
Remote Similarity | 0.6441 | NPC475710 |
Remote Similarity | 0.6434 | NPC40488 |
Remote Similarity | 0.6424 | NPC315266 |
Remote Similarity | 0.6423 | NPC314992 |
Remote Similarity | 0.6423 | NPC237420 |
Remote Similarity | 0.6419 | NPC98424 |
Remote Similarity | 0.6419 | NPC92784 |
Remote Similarity | 0.6419 | NPC178662 |
Remote Similarity | 0.6419 | NPC476133 |
Remote Similarity | 0.6419 | NPC470884 |
Remote Similarity | 0.6415 | NPC471527 |
Remote Similarity | 0.6414 | NPC246913 |
Remote Similarity | 0.641 | NPC275839 |
Remote Similarity | 0.6403 | NPC202521 |
Remote Similarity | 0.6397 | NPC2265 |
Remote Similarity | 0.6383 | NPC222466 |
Remote Similarity | 0.6382 | NPC262077 |
Remote Similarity | 0.6375 | NPC73644 |
Remote Similarity | 0.637 | NPC245836 |
Remote Similarity | 0.637 | NPC233910 |
Remote Similarity | 0.6364 | NPC2501 |
Remote Similarity | 0.6364 | NPC158854 |
Remote Similarity | 0.6358 | NPC314388 |
Remote Similarity | 0.6358 | NPC315283 |
Remote Similarity | 0.6357 | NPC194390 |
Remote Similarity | 0.6357 | NPC224610 |
Remote Similarity | 0.6357 | NPC88267 |
Remote Similarity | 0.6357 | NPC113326 |
Remote Similarity | 0.6346 | NPC473341 |
Remote Similarity | 0.6345 | NPC130309 |
Remote Similarity | 0.634 | NPC260194 |
Remote Similarity | 0.634 | NPC328824 |
Remote Similarity | 0.634 | NPC135121 |
Remote Similarity | 0.6338 | NPC101719 |
Remote Similarity | 0.6336 | NPC21929 |
Remote Similarity | 0.6331 | NPC190663 |
Remote Similarity | 0.6327 | NPC132847 |
Remote Similarity | 0.6325 | NPC476227 |
Remote Similarity | 0.6316 | NPC319579 |
Remote Similarity | 0.6316 | NPC316008 |
Remote Similarity | 0.6316 | NPC313867 |
Remote Similarity | 0.6312 | NPC6975 |
Remote Similarity | 0.6308 | NPC473418 |
Remote Similarity | 0.6308 | NPC67043 |
Remote Similarity | 0.6299 | NPC473541 |
Remote Similarity | 0.6299 | NPC240848 |
Remote Similarity | 0.6294 | NPC477937 |
Remote Similarity | 0.6286 | NPC314192 |
Remote Similarity | 0.6282 | NPC162104 |
Remote Similarity | 0.6281 | NPC325441 |
Remote Similarity | 0.6277 | NPC239357 |
Remote Similarity | 0.6275 | NPC314358 |
Remote Similarity | 0.627 | NPC311242 |
Remote Similarity | 0.6268 | NPC22746 |
Remote Similarity | 0.6268 | NPC285394 |
Remote Similarity | 0.6268 | NPC307020 |
Remote Similarity | 0.6267 | NPC268841 |
Remote Similarity | 0.6267 | NPC46098 |
Remote Similarity | 0.6267 | NPC307357 |
Remote Similarity | 0.6259 | NPC244866 |
Remote Similarity | 0.6258 | NPC476757 |
Remote Similarity | 0.625 | NPC214200 |
Remote Similarity | 0.625 | NPC52748 |
Remote Similarity | 0.625 | NPC199738 |
Remote Similarity | 0.625 | NPC316797 |
Remote Similarity | 0.625 | NPC228400 |
Remote Similarity | 0.625 | NPC210950 |
Remote Similarity | 0.6242 | NPC40234 |
Remote Similarity | 0.6241 | NPC160493 |
Remote Similarity | 0.6235 | NPC471053 |
Remote Similarity | 0.6235 | NPC471051 |
Remote Similarity | 0.6235 | NPC471052 |
Remote Similarity | 0.6228 | NPC158277 |
Remote Similarity | 0.6224 | NPC4974 |
Remote Similarity | 0.6222 | NPC273814 |
Remote Similarity | 0.622 | NPC107938 |
Remote Similarity | 0.622 | NPC294516 |
Remote Similarity | 0.6218 | NPC475168 |
Remote Similarity | 0.6218 | NPC473491 |
Remote Similarity | 0.6218 | NPC7817 |
Remote Similarity | 0.6216 | NPC64897 |
Remote Similarity | 0.6216 | NPC90693 |
Remote Similarity | 0.6214 | NPC80150 |
Remote Similarity | 0.6209 | NPC477217 |
Remote Similarity | 0.6209 | NPC201244 |
Remote Similarity | 0.6209 | NPC266741 |
Remote Similarity | 0.6207 | NPC469666 |
Remote Similarity | 0.6205 | NPC230611 |
Remote Similarity | 0.6204 | NPC101139 |
Remote Similarity | 0.62 | NPC77992 |
Remote Similarity | 0.6197 | NPC175726 |
Remote Similarity | 0.6197 | NPC474082 |
Remote Similarity | 0.6196 | NPC63931 |
Remote Similarity | 0.619 | NPC257390 |
Remote Similarity | 0.6188 | NPC217801 |
Remote Similarity | 0.6188 | NPC197743 |
Remote Similarity | 0.6188 | NPC324850 |
Remote Similarity | 0.6188 | NPC297145 |
Remote Similarity | 0.6186 | NPC73637 |
Remote Similarity | 0.6186 | NPC121478 |
Remote Similarity | 0.6184 | NPC57976 |
Remote Similarity | 0.6183 | NPC476198 |
Remote Similarity | 0.6179 | NPC258627 |
Remote Similarity | 0.6178 | NPC233702 |
Remote Similarity | 0.6178 | NPC470274 |
Remote Similarity | 0.6174 | NPC9687 |
Remote Similarity | 0.6174 | NPC293377 |
Remote Similarity | 0.6174 | NPC260045 |
Remote Similarity | 0.6174 | NPC476102 |
Remote Similarity | 0.6174 | NPC474787 |
Remote Similarity | 0.6174 | NPC90194 |
Remote Similarity | 0.6174 | NPC475318 |
Remote Similarity | 0.6174 | NPC76785 |
Remote Similarity | 0.6174 | NPC474855 |
Remote Similarity | 0.6174 | NPC475598 |
Remote Similarity | 0.6174 | NPC273907 |
Remote Similarity | 0.6174 | NPC49577 |
Remote Similarity | 0.6174 | NPC151706 |
Remote Similarity | 0.6174 | NPC474811 |
Remote Similarity | 0.6174 | NPC118099 |
Remote Similarity | 0.6174 | NPC79465 |
Remote Similarity | 0.6169 | NPC314114 |
Remote Similarity | 0.6169 | NPC81026 |
Molecular Weight   | 737.26 |
ALogP   | -3.2912 |
MLogP   | 3.11 |
XLogP   | 4.053 |
HDA   | 17 |
HBD   | 6 |
Rotatable Bonds   | 29 |
TPSA   | 261.79 |
RO5 Violation   | 3 |