Drug ID:   | NPD6414 |
Drug Name:   | |
Molecular Formula:   | C25H39NO3 |
Canonical SMILES:   | CCCCCCCCCCCCCCCCOc1nc2ccc(cc2c(=O)o1)C |
Standard InCHI:   | InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3 |
Standard InCHIKey:   | MVCQKIKWYUURMU-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 | 0.837 | NPC226794 |
Intermediate Similarity | 0.8261 | NPC122235 |
Intermediate Similarity | 0.7917 | NPC173295 |
Intermediate Similarity | 0.7554 | NPC130931 |
Intermediate Similarity | 0.7535 | NPC205946 |
Intermediate Similarity | 0.7517 | NPC319645 |
Intermediate Similarity | 0.7397 | NPC316746 |
Intermediate Similarity | 0.7365 | NPC253476 |
Intermediate Similarity | 0.7292 | NPC325013 |
Intermediate Similarity | 0.7188 | NPC114808 |
Intermediate Similarity | 0.7171 | NPC181527 |
Intermediate Similarity | 0.7117 | NPC27904 |
Intermediate Similarity | 0.7083 | NPC39818 |
Intermediate Similarity | 0.7076 | NPC85613 |
Intermediate Similarity | 0.707 | NPC259678 |
Intermediate Similarity | 0.7063 | NPC161956 |
Intermediate Similarity | 0.7063 | NPC150323 |
Intermediate Similarity | 0.7063 | NPC258531 |
Intermediate Similarity | 0.7063 | NPC112373 |
Intermediate Similarity | 0.7047 | NPC314098 |
Intermediate Similarity | 0.703 | NPC189116 |
Intermediate Similarity | 0.7014 | NPC103292 |
Intermediate Similarity | 0.7012 | NPC93653 |
Intermediate Similarity | 0.7 | NPC84347 |
Remote Similarity | 0.6993 | NPC177684 |
Remote Similarity | 0.6993 | NPC291962 |
Remote Similarity | 0.6987 | NPC308197 |
Remote Similarity | 0.6977 | NPC283810 |
Remote Similarity | 0.6968 | NPC43477 |
Remote Similarity | 0.6944 | NPC279385 |
Remote Similarity | 0.6944 | NPC179605 |
Remote Similarity | 0.6943 | NPC190945 |
Remote Similarity | 0.6923 | NPC229353 |
Remote Similarity | 0.6914 | NPC49184 |
Remote Similarity | 0.6905 | NPC470971 |
Remote Similarity | 0.6892 | NPC250476 |
Remote Similarity | 0.6886 | NPC299582 |
Remote Similarity | 0.6875 | NPC242000 |
Remote Similarity | 0.6861 | NPC172170 |
Remote Similarity | 0.686 | NPC9475 |
Remote Similarity | 0.6855 | NPC470579 |
Remote Similarity | 0.6839 | NPC83214 |
Remote Similarity | 0.6824 | NPC470343 |
Remote Similarity | 0.6824 | NPC472244 |
Remote Similarity | 0.6812 | NPC469636 |
Remote Similarity | 0.6796 | NPC476212 |
Remote Similarity | 0.6796 | NPC476207 |
Remote Similarity | 0.6796 | NPC476205 |
Remote Similarity | 0.6796 | NPC259791 |
Remote Similarity | 0.6796 | NPC476256 |
Remote Similarity | 0.6796 | NPC476206 |
Remote Similarity | 0.6796 | NPC476257 |
Remote Similarity | 0.6796 | NPC476129 |
Remote Similarity | 0.6784 | NPC191310 |
Remote Similarity | 0.6782 | NPC475685 |
Remote Similarity | 0.6782 | NPC5167 |
Remote Similarity | 0.6781 | NPC257490 |
Remote Similarity | 0.6779 | NPC314278 |
Remote Similarity | 0.6774 | NPC159722 |
Remote Similarity | 0.6772 | NPC314287 |
Remote Similarity | 0.6768 | NPC161827 |
Remote Similarity | 0.6767 | NPC78701 |
Remote Similarity | 0.6767 | NPC35448 |
Remote Similarity | 0.6761 | NPC471742 |
Remote Similarity | 0.6758 | NPC108804 |
Remote Similarity | 0.6758 | NPC476218 |
Remote Similarity | 0.6755 | NPC194562 |
Remote Similarity | 0.6755 | NPC477432 |
Remote Similarity | 0.6752 | NPC316202 |
Remote Similarity | 0.6735 | NPC26285 |
Remote Similarity | 0.6733 | NPC72473 |
Remote Similarity | 0.6733 | NPC58827 |
Remote Similarity | 0.6733 | NPC307437 |
Remote Similarity | 0.6728 | NPC144691 |
Remote Similarity | 0.6716 | NPC146351 |
Remote Similarity | 0.6714 | NPC210089 |
Remote Similarity | 0.6711 | NPC231382 |
Remote Similarity | 0.6705 | NPC470317 |
Remote Similarity | 0.6703 | NPC198205 |
Remote Similarity | 0.6703 | NPC21483 |
Remote Similarity | 0.6692 | NPC92754 |
Remote Similarity | 0.6692 | NPC249912 |
Remote Similarity | 0.6692 | NPC276775 |
Remote Similarity | 0.6691 | NPC301943 |
Remote Similarity | 0.6691 | NPC474365 |
Remote Similarity | 0.6688 | NPC472243 |
Remote Similarity | 0.6688 | NPC242933 |
Remote Similarity | 0.6687 | NPC123241 |
Remote Similarity | 0.6686 | NPC52059 |
Remote Similarity | 0.6686 | NPC470069 |
Remote Similarity | 0.6685 | NPC160381 |
Remote Similarity | 0.6684 | NPC246983 |
Remote Similarity | 0.6684 | NPC475448 |
Remote Similarity | 0.6667 | NPC130398 |
Remote Similarity | 0.6667 | NPC42211 |
Remote Similarity | 0.6667 | NPC82899 |
Remote Similarity | 0.6667 | NPC270699 |
Remote Similarity | 0.6667 | NPC293458 |
Remote Similarity | 0.6648 | NPC473815 |
Remote Similarity | 0.6647 | NPC97380 |
Remote Similarity | 0.6647 | NPC148468 |
Remote Similarity | 0.6647 | NPC243673 |
Remote Similarity | 0.6647 | NPC63210 |
Remote Similarity | 0.6647 | NPC310403 |
Remote Similarity | 0.6647 | NPC263709 |
Remote Similarity | 0.6643 | NPC93084 |
Remote Similarity | 0.6643 | NPC251854 |
Remote Similarity | 0.6642 | NPC225060 |
Remote Similarity | 0.6631 | NPC475223 |
Remote Similarity | 0.663 | NPC198390 |
Remote Similarity | 0.6629 | NPC282103 |
Remote Similarity | 0.662 | NPC128368 |
Remote Similarity | 0.6609 | NPC8467 |
Remote Similarity | 0.6609 | NPC475607 |
Remote Similarity | 0.6605 | NPC315829 |
Remote Similarity | 0.6604 | NPC472241 |
Remote Similarity | 0.6601 | NPC314473 |
Remote Similarity | 0.66 | NPC474926 |
Remote Similarity | 0.6596 | NPC1082 |
Remote Similarity | 0.6596 | NPC474157 |
Remote Similarity | 0.6596 | NPC167504 |
Remote Similarity | 0.6596 | NPC305912 |
Remote Similarity | 0.6595 | NPC311054 |
Remote Similarity | 0.6595 | NPC112752 |
Remote Similarity | 0.6594 | NPC269457 |
Remote Similarity | 0.6593 | NPC118343 |
Remote Similarity | 0.6593 | NPC325497 |
Remote Similarity | 0.6588 | NPC471130 |
Remote Similarity | 0.6579 | NPC150863 |
Remote Similarity | 0.6575 | NPC313293 |
Remote Similarity | 0.6571 | NPC10251 |
Remote Similarity | 0.6571 | NPC17417 |
Remote Similarity | 0.6571 | NPC474081 |
Remote Similarity | 0.6569 | NPC60679 |
Remote Similarity | 0.6568 | NPC88970 |
Remote Similarity | 0.6564 | NPC237649 |
Remote Similarity | 0.6564 | NPC300596 |
Remote Similarity | 0.6561 | NPC281104 |
Remote Similarity | 0.6561 | NPC43218 |
Remote Similarity | 0.6561 | NPC287358 |
Remote Similarity | 0.6559 | NPC90358 |
Remote Similarity | 0.6559 | NPC107828 |
Remote Similarity | 0.6552 | NPC475594 |
Remote Similarity | 0.655 | NPC278887 |
Remote Similarity | 0.6549 | NPC79496 |
Remote Similarity | 0.6544 | NPC70624 |
Remote Similarity | 0.6533 | NPC317758 |
Remote Similarity | 0.6531 | NPC226143 |
Remote Similarity | 0.6528 | NPC210092 |
Remote Similarity | 0.6525 | NPC196246 |
Remote Similarity | 0.6525 | NPC214067 |
Remote Similarity | 0.6522 | NPC323798 |
Remote Similarity | 0.6522 | NPC314186 |
Remote Similarity | 0.65 | NPC90415 |
Remote Similarity | 0.65 | NPC56493 |
Remote Similarity | 0.6496 | NPC188895 |
Remote Similarity | 0.6489 | NPC136573 |
Remote Similarity | 0.6489 | NPC176371 |
Remote Similarity | 0.6488 | NPC211525 |
Remote Similarity | 0.6488 | NPC61013 |
Remote Similarity | 0.6488 | NPC153694 |
Remote Similarity | 0.6485 | NPC314223 |
Remote Similarity | 0.6481 | NPC472242 |
Remote Similarity | 0.6477 | NPC186669 |
Remote Similarity | 0.6475 | NPC209632 |
Remote Similarity | 0.6471 | NPC253667 |
Remote Similarity | 0.6471 | NPC35510 |
Remote Similarity | 0.6471 | NPC203925 |
Remote Similarity | 0.6471 | NPC101372 |
Remote Similarity | 0.6458 | NPC307651 |
Remote Similarity | 0.6458 | NPC57051 |
Remote Similarity | 0.6454 | NPC265407 |
Remote Similarity | 0.6454 | NPC83628 |
Remote Similarity | 0.6453 | NPC182131 |
Remote Similarity | 0.6452 | NPC470021 |
Remote Similarity | 0.6448 | NPC138370 |
Remote Similarity | 0.6448 | NPC1820 |
Remote Similarity | 0.6444 | NPC322621 |
Remote Similarity | 0.6443 | NPC50872 |
Remote Similarity | 0.6442 | NPC478039 |
Remote Similarity | 0.6441 | NPC474041 |
Remote Similarity | 0.6441 | NPC475761 |
Remote Similarity | 0.6433 | NPC300299 |
Remote Similarity | 0.6429 | NPC316405 |
Remote Similarity | 0.6429 | NPC36836 |
Remote Similarity | 0.6429 | NPC119271 |
Remote Similarity | 0.6429 | NPC472245 |
Remote Similarity | 0.6429 | NPC314431 |
Remote Similarity | 0.6429 | NPC280807 |
Remote Similarity | 0.6429 | NPC63370 |
Remote Similarity | 0.6429 | NPC477998 |
Remote Similarity | 0.6425 | NPC243058 |
Remote Similarity | 0.642 | NPC282578 |
Remote Similarity | 0.6416 | NPC470894 |
Remote Similarity | 0.6415 | NPC471316 |
Remote Similarity | 0.6414 | NPC306740 |
Remote Similarity | 0.6414 | NPC228936 |
Remote Similarity | 0.6412 | NPC248117 |
Remote Similarity | 0.6412 | NPC320064 |
Remote Similarity | 0.6409 | NPC194040 |
Molecular Weight   | 401.29 |
ALogP   | -2.8327 |
MLogP   | 3.77 |
XLogP   | 11.02 |
HDA   | 4 |
HBD   | 0 |
Rotatable Bonds   | 18 |
TPSA   | 47.89 |
RO5 Violation   | 2 |