Drug ID:   | NPD6053 |
Drug Name:   | FR-182877 |
Molecular Formula:   | C24H32O5 |
Canonical SMILES:   | O[C@H]1[C@H](C)[C@H]([C@@H]2[C@@H]1[C@H]1[C@@H](C(=C2)C)C[C@H]2[C@@H]1C1=C3O[C@]2(C)CC[C@@H](OC1=O)[C@@H]3C)O |
Standard InCHI:   | InChI=1S/C24H32O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-18,20-21,25-26H,5-6,8H2,1-4H3/t10-,11+,12+,13-,14-,15+,16+,17+,18-,20+,21-,24+/m0/s1 |
Standard InCHIKey:   | WMRQHSFWMFGIFW-OUNSMTAHSA-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 | 0.8241 | NPC475320 |
Intermediate Similarity | 0.8214 | NPC206595 |
Intermediate Similarity | 0.8205 | NPC79579 |
Intermediate Similarity | 0.8205 | NPC474585 |
Intermediate Similarity | 0.819 | NPC153440 |
Intermediate Similarity | 0.812 | NPC270850 |
Intermediate Similarity | 0.812 | NPC305260 |
Intermediate Similarity | 0.812 | NPC5292 |
Intermediate Similarity | 0.807 | NPC126691 |
Intermediate Similarity | 0.8067 | NPC107493 |
Intermediate Similarity | 0.8037 | NPC161493 |
Intermediate Similarity | 0.8017 | NPC190286 |
Intermediate Similarity | 0.8 | NPC474775 |
Intermediate Similarity | 0.7983 | NPC46570 |
Intermediate Similarity | 0.7966 | NPC475041 |
Intermediate Similarity | 0.7944 | NPC213078 |
Intermediate Similarity | 0.7931 | NPC474181 |
Intermediate Similarity | 0.7913 | NPC221144 |
Intermediate Similarity | 0.7881 | NPC161060 |
Intermediate Similarity | 0.7881 | NPC288679 |
Intermediate Similarity | 0.7863 | NPC469794 |
Intermediate Similarity | 0.7863 | NPC72772 |
Intermediate Similarity | 0.7863 | NPC148458 |
Intermediate Similarity | 0.7857 | NPC119855 |
Intermediate Similarity | 0.7857 | NPC220217 |
Intermediate Similarity | 0.7857 | NPC190867 |
Intermediate Similarity | 0.785 | NPC213698 |
Intermediate Similarity | 0.785 | NPC52044 |
Intermediate Similarity | 0.785 | NPC67584 |
Intermediate Similarity | 0.785 | NPC37408 |
Intermediate Similarity | 0.7845 | NPC312017 |
Intermediate Similarity | 0.7845 | NPC9848 |
Intermediate Similarity | 0.7823 | NPC221414 |
Intermediate Similarity | 0.7818 | NPC471401 |
Intermediate Similarity | 0.7807 | NPC304495 |
Intermediate Similarity | 0.7797 | NPC36754 |
Intermediate Similarity | 0.7797 | NPC239273 |
Intermediate Similarity | 0.7778 | NPC123117 |
Intermediate Similarity | 0.7769 | NPC269642 |
Intermediate Similarity | 0.7759 | NPC236217 |
Intermediate Similarity | 0.7759 | NPC100267 |
Intermediate Similarity | 0.7759 | NPC475524 |
Intermediate Similarity | 0.7757 | NPC127019 |
Intermediate Similarity | 0.775 | NPC41123 |
Intermediate Similarity | 0.775 | NPC114939 |
Intermediate Similarity | 0.775 | NPC145074 |
Intermediate Similarity | 0.7748 | NPC22388 |
Intermediate Similarity | 0.7731 | NPC475372 |
Intermediate Similarity | 0.7727 | NPC241221 |
Intermediate Similarity | 0.7727 | NPC218383 |
Intermediate Similarity | 0.7712 | NPC176840 |
Intermediate Similarity | 0.7712 | NPC266728 |
Intermediate Similarity | 0.7712 | NPC196931 |
Intermediate Similarity | 0.7712 | NPC49492 |
Intermediate Similarity | 0.7706 | NPC69385 |
Intermediate Similarity | 0.7705 | NPC473979 |
Intermediate Similarity | 0.7705 | NPC55602 |
Intermediate Similarity | 0.7699 | NPC54737 |
Intermediate Similarity | 0.7699 | NPC469607 |
Intermediate Similarity | 0.7699 | NPC60681 |
Intermediate Similarity | 0.7692 | NPC962 |
Intermediate Similarity | 0.7686 | NPC472000 |
Intermediate Similarity | 0.7686 | NPC471999 |
Intermediate Similarity | 0.7685 | NPC170120 |
Intermediate Similarity | 0.7679 | NPC140723 |
Intermediate Similarity | 0.7679 | NPC36688 |
Intermediate Similarity | 0.7679 | NPC236390 |
Intermediate Similarity | 0.7672 | NPC43775 |
Intermediate Similarity | 0.7667 | NPC312536 |
Intermediate Similarity | 0.7658 | NPC150923 |
Intermediate Similarity | 0.7658 | NPC475099 |
Intermediate Similarity | 0.7658 | NPC474327 |
Intermediate Similarity | 0.7658 | NPC477950 |
Intermediate Similarity | 0.7656 | NPC158350 |
Intermediate Similarity | 0.7652 | NPC471400 |
Intermediate Similarity | 0.7647 | NPC476959 |
Intermediate Similarity | 0.7647 | NPC473656 |
Intermediate Similarity | 0.7636 | NPC221615 |
Intermediate Similarity | 0.7636 | NPC197386 |
Intermediate Similarity | 0.7636 | NPC222011 |
Intermediate Similarity | 0.7632 | NPC59530 |
Intermediate Similarity | 0.7632 | NPC475294 |
Intermediate Similarity | 0.7627 | NPC326542 |
Intermediate Similarity | 0.7627 | NPC471382 |
Intermediate Similarity | 0.7627 | NPC471380 |
Intermediate Similarity | 0.7627 | NPC178289 |
Intermediate Similarity | 0.7623 | NPC222688 |
Intermediate Similarity | 0.7619 | NPC213634 |
Intermediate Similarity | 0.7619 | NPC173347 |
Intermediate Similarity | 0.7615 | NPC24956 |
Intermediate Similarity | 0.7615 | NPC18019 |
Intermediate Similarity | 0.7615 | NPC42042 |
Intermediate Similarity | 0.7611 | NPC472822 |
Intermediate Similarity | 0.7611 | NPC200861 |
Intermediate Similarity | 0.7607 | NPC44537 |
Intermediate Similarity | 0.7607 | NPC191620 |
Intermediate Similarity | 0.7607 | NPC277769 |
Intermediate Similarity | 0.7603 | NPC184555 |
Intermediate Similarity | 0.76 | NPC311534 |
Intermediate Similarity | 0.7593 | NPC477131 |
Intermediate Similarity | 0.7589 | NPC31058 |
Intermediate Similarity | 0.7589 | NPC195290 |
Intermediate Similarity | 0.7589 | NPC70369 |
Intermediate Similarity | 0.7589 | NPC273005 |
Intermediate Similarity | 0.7589 | NPC204450 |
Intermediate Similarity | 0.7589 | NPC235369 |
Intermediate Similarity | 0.7589 | NPC185530 |
Intermediate Similarity | 0.7589 | NPC469606 |
Intermediate Similarity | 0.7586 | NPC41551 |
Intermediate Similarity | 0.7586 | NPC99760 |
Intermediate Similarity | 0.7586 | NPC37116 |
Intermediate Similarity | 0.7586 | NPC50223 |
Intermediate Similarity | 0.7586 | NPC197428 |
Intermediate Similarity | 0.7586 | NPC179642 |
Intermediate Similarity | 0.7583 | NPC475913 |
Intermediate Similarity | 0.7581 | NPC63186 |
Intermediate Similarity | 0.7581 | NPC159499 |
Intermediate Similarity | 0.757 | NPC475925 |
Intermediate Similarity | 0.757 | NPC221282 |
Intermediate Similarity | 0.7568 | NPC54705 |
Intermediate Similarity | 0.7565 | NPC220155 |
Intermediate Similarity | 0.7565 | NPC275539 |
Intermediate Similarity | 0.7565 | NPC472825 |
Intermediate Similarity | 0.7565 | NPC177064 |
Intermediate Similarity | 0.7565 | NPC189075 |
Intermediate Similarity | 0.7563 | NPC54739 |
Intermediate Similarity | 0.7563 | NPC106228 |
Intermediate Similarity | 0.7563 | NPC138372 |
Intermediate Similarity | 0.7561 | NPC6193 |
Intermediate Similarity | 0.7561 | NPC469789 |
Intermediate Similarity | 0.7561 | NPC27363 |
Intermediate Similarity | 0.7561 | NPC204812 |
Intermediate Similarity | 0.7559 | NPC155529 |
Intermediate Similarity | 0.7545 | NPC202705 |
Intermediate Similarity | 0.7545 | NPC18319 |
Intermediate Similarity | 0.7545 | NPC477949 |
Intermediate Similarity | 0.7544 | NPC243998 |
Intermediate Similarity | 0.7544 | NPC278628 |
Intermediate Similarity | 0.7544 | NPC478208 |
Intermediate Similarity | 0.7544 | NPC231530 |
Intermediate Similarity | 0.7544 | NPC196528 |
Intermediate Similarity | 0.7542 | NPC194100 |
Intermediate Similarity | 0.7542 | NPC250109 |
Intermediate Similarity | 0.7542 | NPC25909 |
Intermediate Similarity | 0.7542 | NPC73050 |
Intermediate Similarity | 0.7542 | NPC52634 |
Intermediate Similarity | 0.754 | NPC231529 |
Intermediate Similarity | 0.7523 | NPC472932 |
Intermediate Similarity | 0.7522 | NPC112009 |
Intermediate Similarity | 0.7522 | NPC196471 |
Intermediate Similarity | 0.7522 | NPC26478 |
Intermediate Similarity | 0.7522 | NPC189588 |
Intermediate Similarity | 0.7522 | NPC183570 |
Intermediate Similarity | 0.7522 | NPC187302 |
Intermediate Similarity | 0.7522 | NPC10232 |
Intermediate Similarity | 0.7522 | NPC97487 |
Intermediate Similarity | 0.7522 | NPC160583 |
Intermediate Similarity | 0.7521 | NPC474179 |
Intermediate Similarity | 0.7521 | NPC469380 |
Intermediate Similarity | 0.7521 | NPC472667 |
Intermediate Similarity | 0.7521 | NPC474750 |
Intermediate Similarity | 0.7521 | NPC262083 |
Intermediate Similarity | 0.7521 | NPC214797 |
Intermediate Similarity | 0.7521 | NPC118860 |
Intermediate Similarity | 0.7521 | NPC475834 |
Intermediate Similarity | 0.7521 | NPC71680 |
Intermediate Similarity | 0.7521 | NPC284162 |
Intermediate Similarity | 0.7521 | NPC231589 |
Intermediate Similarity | 0.7521 | NPC471484 |
Intermediate Similarity | 0.7521 | NPC255401 |
Intermediate Similarity | 0.752 | NPC287423 |
Intermediate Similarity | 0.75 | NPC146822 |
Intermediate Similarity | 0.75 | NPC284828 |
Intermediate Similarity | 0.75 | NPC469674 |
Intermediate Similarity | 0.75 | NPC472216 |
Intermediate Similarity | 0.75 | NPC139838 |
Intermediate Similarity | 0.75 | NPC173905 |
Intermediate Similarity | 0.75 | NPC295110 |
Intermediate Similarity | 0.75 | NPC59489 |
Intermediate Similarity | 0.75 | NPC471412 |
Intermediate Similarity | 0.75 | NPC241927 |
Intermediate Similarity | 0.75 | NPC206810 |
Intermediate Similarity | 0.75 | NPC222875 |
Intermediate Similarity | 0.75 | NPC247701 |
Intermediate Similarity | 0.75 | NPC228477 |
Intermediate Similarity | 0.75 | NPC25177 |
Intermediate Similarity | 0.75 | NPC5475 |
Intermediate Similarity | 0.75 | NPC101018 |
Intermediate Similarity | 0.75 | NPC241456 |
Intermediate Similarity | 0.75 | NPC32868 |
Intermediate Similarity | 0.75 | NPC258543 |
Intermediate Similarity | 0.75 | NPC8369 |
Intermediate Similarity | 0.75 | NPC75389 |
Intermediate Similarity | 0.75 | NPC171759 |
Intermediate Similarity | 0.75 | NPC137911 |
Intermediate Similarity | 0.75 | NPC268829 |
Intermediate Similarity | 0.7479 | NPC470953 |
Intermediate Similarity | 0.7478 | NPC80338 |
Intermediate Similarity | 0.7478 | NPC148270 |
Intermediate Similarity | 0.7478 | NPC471601 |
TTD   | DIB008517 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 400.22 |
ALogP   | -1.2438 |
MLogP   | 3.55 |
XLogP   | 2.209 |
HDA   | 5 |
HBD   | 2 |
Rotatable Bonds   | 6 |
TPSA   | 75.99 |
RO5 Violation   | 0 |