Drug ID:   | NPD3337 |
Drug Name:   | berupipam |
Molecular Formula:   | C19H19BrClNO2 |
Canonical SMILES:   | CN1CCc2c([C@H](C1)c1cc(Br)cc3c1OCC3)cc(c(c2)Cl)O |
Standard InCHI:   | InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m0/s1 |
Standard InCHIKey:   | DIKLCFJDIZFAOM-INIZCTEOSA-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 |
---|---|---|
Remote Similarity | 0.6957 | NPC18402 |
Remote Similarity | 0.694 | NPC65490 |
Remote Similarity | 0.694 | NPC40389 |
Remote Similarity | 0.694 | NPC78359 |
Remote Similarity | 0.694 | NPC315707 |
Remote Similarity | 0.694 | NPC129603 |
Remote Similarity | 0.694 | NPC148014 |
Remote Similarity | 0.6769 | NPC474498 |
Remote Similarity | 0.6722 | NPC476151 |
Remote Similarity | 0.672 | NPC124657 |
Remote Similarity | 0.6702 | NPC293871 |
Remote Similarity | 0.6702 | NPC124433 |
Remote Similarity | 0.6685 | NPC135349 |
Remote Similarity | 0.6667 | NPC476331 |
Remote Similarity | 0.665 | NPC254581 |
Remote Similarity | 0.6648 | NPC258222 |
Remote Similarity | 0.6648 | NPC477565 |
Remote Similarity | 0.6648 | NPC103379 |
Remote Similarity | 0.6647 | NPC139335 |
Remote Similarity | 0.6629 | NPC470249 |
Remote Similarity | 0.6612 | NPC47672 |
Remote Similarity | 0.6611 | NPC185838 |
Remote Similarity | 0.6595 | NPC475557 |
Remote Similarity | 0.659 | NPC193334 |
Remote Similarity | 0.657 | NPC246991 |
Remote Similarity | 0.6566 | NPC321133 |
Remote Similarity | 0.6562 | NPC83198 |
Remote Similarity | 0.6562 | NPC204908 |
Remote Similarity | 0.6548 | NPC150026 |
Remote Similarity | 0.6538 | NPC191376 |
Remote Similarity | 0.6538 | NPC179825 |
Remote Similarity | 0.6538 | NPC321505 |
Remote Similarity | 0.6534 | NPC470248 |
Remote Similarity | 0.6529 | NPC110131 |
Remote Similarity | 0.6524 | NPC323443 |
Remote Similarity | 0.6524 | NPC180756 |
Remote Similarity | 0.6519 | NPC145304 |
Remote Similarity | 0.651 | NPC298979 |
Remote Similarity | 0.6508 | NPC166014 |
Remote Similarity | 0.6508 | NPC27410 |
Remote Similarity | 0.6505 | NPC233926 |
Remote Similarity | 0.6503 | NPC476571 |
Remote Similarity | 0.6503 | NPC428 |
Remote Similarity | 0.6503 | NPC147390 |
Remote Similarity | 0.6503 | NPC76412 |
Remote Similarity | 0.6503 | NPC135538 |
Remote Similarity | 0.6503 | NPC24233 |
Remote Similarity | 0.6503 | NPC246587 |
Remote Similarity | 0.6502 | NPC264938 |
Remote Similarity | 0.65 | NPC78530 |
Remote Similarity | 0.6497 | NPC193528 |
Remote Similarity | 0.6492 | NPC134858 |
Remote Similarity | 0.6491 | NPC8058 |
Remote Similarity | 0.6484 | NPC296085 |
Remote Similarity | 0.648 | NPC252901 |
Remote Similarity | 0.648 | NPC474128 |
Remote Similarity | 0.6474 | NPC60186 |
Remote Similarity | 0.6471 | NPC39701 |
Remote Similarity | 0.6471 | NPC207757 |
Remote Similarity | 0.6471 | NPC110416 |
Remote Similarity | 0.6471 | NPC249797 |
Remote Similarity | 0.6471 | NPC2413 |
Remote Similarity | 0.6471 | NPC189266 |
Remote Similarity | 0.6471 | NPC469817 |
Remote Similarity | 0.6471 | NPC184026 |
Remote Similarity | 0.6471 | NPC295691 |
Remote Similarity | 0.6471 | NPC127674 |
Remote Similarity | 0.6471 | NPC172765 |
Remote Similarity | 0.6471 | NPC278799 |
Remote Similarity | 0.6471 | NPC276588 |
Remote Similarity | 0.6471 | NPC54379 |
Remote Similarity | 0.6471 | NPC193949 |
Remote Similarity | 0.6471 | NPC5238 |
Remote Similarity | 0.6471 | NPC204828 |
Remote Similarity | 0.6462 | NPC232386 |
Remote Similarity | 0.6462 | NPC152680 |
Remote Similarity | 0.6462 | NPC190783 |
Remote Similarity | 0.6461 | NPC470250 |
Remote Similarity | 0.6455 | NPC221864 |
Remote Similarity | 0.6452 | NPC26601 |
Remote Similarity | 0.6447 | NPC21885 |
Remote Similarity | 0.6444 | NPC474850 |
Remote Similarity | 0.6444 | NPC474851 |
Remote Similarity | 0.6441 | NPC131204 |
Remote Similarity | 0.6441 | NPC301050 |
Remote Similarity | 0.644 | NPC324144 |
Remote Similarity | 0.644 | NPC233650 |
Remote Similarity | 0.644 | NPC1229 |
Remote Similarity | 0.6436 | NPC186063 |
Remote Similarity | 0.6433 | NPC81641 |
Remote Similarity | 0.6432 | NPC88249 |
Remote Similarity | 0.6432 | NPC192768 |
Remote Similarity | 0.6432 | NPC151895 |
Remote Similarity | 0.6432 | NPC97221 |
Remote Similarity | 0.6432 | NPC220858 |
Remote Similarity | 0.6432 | NPC302449 |
Remote Similarity | 0.6425 | NPC210140 |
Remote Similarity | 0.6421 | NPC249274 |
Remote Similarity | 0.6421 | NPC205255 |
Remote Similarity | 0.6421 | NPC119649 |
Remote Similarity | 0.6421 | NPC235143 |
Remote Similarity | 0.6421 | NPC230956 |
Remote Similarity | 0.6421 | NPC205167 |
Remote Similarity | 0.6421 | NPC271388 |
Remote Similarity | 0.6417 | NPC477564 |
Remote Similarity | 0.6417 | NPC156311 |
Remote Similarity | 0.6417 | NPC2295 |
Remote Similarity | 0.6412 | NPC255253 |
Remote Similarity | 0.6406 | NPC96603 |
Remote Similarity | 0.6406 | NPC136508 |
Remote Similarity | 0.6406 | NPC238530 |
Remote Similarity | 0.6406 | NPC196447 |
Remote Similarity | 0.6406 | NPC13504 |
Remote Similarity | 0.6406 | NPC306843 |
Remote Similarity | 0.6406 | NPC276944 |
Remote Similarity | 0.6406 | NPC253043 |
Remote Similarity | 0.6406 | NPC78222 |
Remote Similarity | 0.6406 | NPC212794 |
Remote Similarity | 0.6406 | NPC232514 |
Remote Similarity | 0.6406 | NPC477563 |
Remote Similarity | 0.6402 | NPC79328 |
Remote Similarity | 0.6393 | NPC473934 |
Remote Similarity | 0.6393 | NPC71629 |
Remote Similarity | 0.6387 | NPC79402 |
Remote Similarity | 0.6387 | NPC80759 |
Remote Similarity | 0.6382 | NPC305847 |
Remote Similarity | 0.6382 | NPC45072 |
Remote Similarity | 0.6378 | NPC60538 |
Remote Similarity | 0.6378 | NPC207824 |
Remote Similarity | 0.6378 | NPC211296 |
Remote Similarity | 0.6368 | NPC111485 |
Remote Similarity | 0.6364 | NPC82285 |
Remote Similarity | 0.6364 | NPC133011 |
Remote Similarity | 0.6355 | NPC206900 |
Remote Similarity | 0.6354 | NPC125861 |
Remote Similarity | 0.6349 | NPC147091 |
Remote Similarity | 0.6345 | NPC128560 |
Remote Similarity | 0.6345 | NPC229166 |
Remote Similarity | 0.6345 | NPC199465 |
Remote Similarity | 0.6344 | NPC274026 |
Remote Similarity | 0.6343 | NPC196193 |
Remote Similarity | 0.634 | NPC158376 |
Remote Similarity | 0.634 | NPC306555 |
Remote Similarity | 0.634 | NPC117188 |
Remote Similarity | 0.634 | NPC145832 |
Remote Similarity | 0.634 | NPC284842 |
Remote Similarity | 0.634 | NPC12053 |
Remote Similarity | 0.634 | NPC150879 |
Remote Similarity | 0.634 | NPC205421 |
Remote Similarity | 0.634 | NPC474931 |
Remote Similarity | 0.634 | NPC81218 |
Remote Similarity | 0.6335 | NPC165797 |
Remote Similarity | 0.6335 | NPC4304 |
Remote Similarity | 0.6333 | NPC314682 |
Remote Similarity | 0.6331 | NPC129176 |
Remote Similarity | 0.6324 | NPC7467 |
Remote Similarity | 0.6322 | NPC283079 |
Remote Similarity | 0.6313 | NPC241704 |
Remote Similarity | 0.631 | NPC81733 |
Remote Similarity | 0.631 | NPC326316 |
Remote Similarity | 0.631 | NPC76213 |
Remote Similarity | 0.631 | NPC277669 |
Remote Similarity | 0.6298 | NPC188163 |
Remote Similarity | 0.6298 | NPC213206 |
Remote Similarity | 0.6298 | NPC470925 |
Remote Similarity | 0.6298 | NPC328750 |
Remote Similarity | 0.6298 | NPC474915 |
Remote Similarity | 0.6294 | NPC475976 |
Remote Similarity | 0.6292 | NPC187616 |
Remote Similarity | 0.6292 | NPC49603 |
Remote Similarity | 0.6292 | NPC193026 |
Remote Similarity | 0.6292 | NPC473107 |
Remote Similarity | 0.6292 | NPC11147 |
Remote Similarity | 0.629 | NPC219162 |
Remote Similarity | 0.629 | NPC109968 |
Remote Similarity | 0.6289 | NPC151030 |
Remote Similarity | 0.6289 | NPC256012 |
Remote Similarity | 0.6289 | NPC195392 |
Remote Similarity | 0.6289 | NPC35627 |
Remote Similarity | 0.6289 | NPC476002 |
Remote Similarity | 0.6289 | NPC240841 |
Remote Similarity | 0.6289 | NPC81247 |
Remote Similarity | 0.6289 | NPC476573 |
Remote Similarity | 0.6289 | NPC317272 |
Remote Similarity | 0.6289 | NPC42549 |
Remote Similarity | 0.6289 | NPC268503 |
Remote Similarity | 0.6289 | NPC250846 |
Remote Similarity | 0.6289 | NPC269383 |
Remote Similarity | 0.6286 | NPC185313 |
Remote Similarity | 0.6286 | NPC160193 |
Remote Similarity | 0.6283 | NPC477080 |
Remote Similarity | 0.6281 | NPC320223 |
Remote Similarity | 0.6281 | NPC114364 |
Remote Similarity | 0.6279 | NPC33402 |
Remote Similarity | 0.6272 | NPC263835 |
Remote Similarity | 0.6271 | NPC325568 |
Remote Similarity | 0.627 | NPC210437 |
Remote Similarity | 0.627 | NPC51957 |
Remote Similarity | 0.627 | NPC106295 |
Remote Similarity | 0.627 | NPC16107 |
TTD   | DIB010051 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 407.03 |
ALogP   | 1.6459 |
MLogP   | 3 |
XLogP   | 3.642 |
HDA   | 1 |
HBD   | 1 |
Rotatable Bonds   | 5 |
TPSA   | 32.7 |
RO5 Violation   | 0 |