Drug ID:   | NPD5238 |
Drug Name:   | |
Molecular Formula:   | C22H29NO2 |
Canonical SMILES:   | C[C@H]([C@H](c1ccc(cc1)O)O)CN1CCC(CC1)Cc1ccccc1 |
Standard InCHI:   | InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1 |
Standard InCHIKey:   | WVZSEUPGUDIELE-HTAPYJJXSA-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 |
---|---|---|
High Similarity | 0.9487 | NPC307020 |
High Similarity | 0.8684 | NPC292758 |
High Similarity | 0.8684 | NPC65855 |
Intermediate Similarity | 0.825 | NPC213 |
Intermediate Similarity | 0.825 | NPC10286 |
Intermediate Similarity | 0.8214 | NPC51333 |
Intermediate Similarity | 0.8214 | NPC78119 |
Intermediate Similarity | 0.8214 | NPC132078 |
Intermediate Similarity | 0.8214 | NPC216468 |
Intermediate Similarity | 0.8142 | NPC213730 |
Intermediate Similarity | 0.8142 | NPC155847 |
Intermediate Similarity | 0.8142 | NPC289381 |
Intermediate Similarity | 0.807 | NPC91461 |
Intermediate Similarity | 0.807 | NPC7686 |
Intermediate Similarity | 0.807 | NPC40258 |
Intermediate Similarity | 0.8065 | NPC321133 |
Intermediate Similarity | 0.8051 | NPC290566 |
Intermediate Similarity | 0.8051 | NPC145638 |
Intermediate Similarity | 0.8036 | NPC473388 |
Intermediate Similarity | 0.8017 | NPC154899 |
Intermediate Similarity | 0.8017 | NPC233396 |
Intermediate Similarity | 0.8 | NPC42911 |
Intermediate Similarity | 0.8 | NPC153795 |
Intermediate Similarity | 0.8 | NPC126859 |
Intermediate Similarity | 0.8 | NPC290353 |
Intermediate Similarity | 0.8 | NPC89769 |
Intermediate Similarity | 0.8 | NPC259665 |
Intermediate Similarity | 0.7984 | NPC268763 |
Intermediate Similarity | 0.7984 | NPC66177 |
Intermediate Similarity | 0.7984 | NPC8305 |
Intermediate Similarity | 0.7983 | NPC474149 |
Intermediate Similarity | 0.7966 | NPC96224 |
Intermediate Similarity | 0.7966 | NPC24101 |
Intermediate Similarity | 0.7949 | NPC92623 |
Intermediate Similarity | 0.7949 | NPC135464 |
Intermediate Similarity | 0.7946 | NPC26244 |
Intermediate Similarity | 0.7946 | NPC313650 |
Intermediate Similarity | 0.7899 | NPC265211 |
Intermediate Similarity | 0.7899 | NPC306045 |
Intermediate Similarity | 0.7891 | NPC62101 |
Intermediate Similarity | 0.7891 | NPC95733 |
Intermediate Similarity | 0.7857 | NPC151715 |
Intermediate Similarity | 0.7833 | NPC475018 |
Intermediate Similarity | 0.7829 | NPC29477 |
Intermediate Similarity | 0.7826 | NPC294741 |
Intermediate Similarity | 0.7815 | NPC153690 |
Intermediate Similarity | 0.7803 | NPC257390 |
Intermediate Similarity | 0.7797 | NPC231705 |
Intermediate Similarity | 0.7787 | NPC123175 |
Intermediate Similarity | 0.7787 | NPC176730 |
Intermediate Similarity | 0.7786 | NPC124802 |
Intermediate Similarity | 0.7768 | NPC138117 |
Intermediate Similarity | 0.7768 | NPC325292 |
Intermediate Similarity | 0.775 | NPC258056 |
Intermediate Similarity | 0.7742 | NPC301651 |
Intermediate Similarity | 0.7742 | NPC82963 |
Intermediate Similarity | 0.7742 | NPC473556 |
Intermediate Similarity | 0.7731 | NPC142297 |
Intermediate Similarity | 0.7724 | NPC12656 |
Intermediate Similarity | 0.7724 | NPC120280 |
Intermediate Similarity | 0.7719 | NPC292730 |
Intermediate Similarity | 0.7719 | NPC216520 |
Intermediate Similarity | 0.7719 | NPC82664 |
Intermediate Similarity | 0.7719 | NPC132271 |
Intermediate Similarity | 0.7692 | NPC178902 |
Intermediate Similarity | 0.7686 | NPC63345 |
Intermediate Similarity | 0.768 | NPC38458 |
Intermediate Similarity | 0.768 | NPC311737 |
Intermediate Similarity | 0.768 | NPC476266 |
Intermediate Similarity | 0.7679 | NPC45040 |
Intermediate Similarity | 0.7674 | NPC285394 |
Intermediate Similarity | 0.7674 | NPC211218 |
Intermediate Similarity | 0.7667 | NPC262365 |
Intermediate Similarity | 0.7664 | NPC150712 |
Intermediate Similarity | 0.7634 | NPC218323 |
Intermediate Similarity | 0.7634 | NPC305717 |
Intermediate Similarity | 0.763 | NPC473360 |
Intermediate Similarity | 0.7627 | NPC323810 |
Intermediate Similarity | 0.7603 | NPC62258 |
Intermediate Similarity | 0.7603 | NPC55617 |
Intermediate Similarity | 0.7589 | NPC300478 |
Intermediate Similarity | 0.7589 | NPC300017 |
Intermediate Similarity | 0.7586 | NPC92730 |
Intermediate Similarity | 0.7586 | NPC128723 |
Intermediate Similarity | 0.7581 | NPC118202 |
Intermediate Similarity | 0.7581 | NPC473137 |
Intermediate Similarity | 0.7563 | NPC474839 |
Intermediate Similarity | 0.7561 | NPC228425 |
Intermediate Similarity | 0.7559 | NPC43275 |
Intermediate Similarity | 0.7544 | NPC128062 |
Intermediate Similarity | 0.7541 | NPC252544 |
Intermediate Similarity | 0.7541 | NPC226401 |
Intermediate Similarity | 0.7541 | NPC147634 |
Intermediate Similarity | 0.7541 | NPC321252 |
Intermediate Similarity | 0.7541 | NPC174096 |
Intermediate Similarity | 0.7541 | NPC79793 |
Intermediate Similarity | 0.7541 | NPC44732 |
Intermediate Similarity | 0.7541 | NPC120982 |
Intermediate Similarity | 0.754 | NPC137096 |
Intermediate Similarity | 0.7521 | NPC61885 |
Intermediate Similarity | 0.7521 | NPC214200 |
Intermediate Similarity | 0.7521 | NPC228400 |
Intermediate Similarity | 0.7521 | NPC63698 |
Intermediate Similarity | 0.7521 | NPC11554 |
Intermediate Similarity | 0.752 | NPC317254 |
Intermediate Similarity | 0.7519 | NPC474862 |
Intermediate Similarity | 0.7519 | NPC469686 |
Intermediate Similarity | 0.75 | NPC113457 |
Intermediate Similarity | 0.75 | NPC177420 |
Intermediate Similarity | 0.75 | NPC323775 |
Intermediate Similarity | 0.75 | NPC318325 |
Intermediate Similarity | 0.75 | NPC225464 |
Intermediate Similarity | 0.75 | NPC271274 |
Intermediate Similarity | 0.75 | NPC258219 |
Intermediate Similarity | 0.75 | NPC236347 |
Intermediate Similarity | 0.75 | NPC123273 |
Intermediate Similarity | 0.75 | NPC474073 |
Intermediate Similarity | 0.75 | NPC242240 |
Intermediate Similarity | 0.75 | NPC280347 |
Intermediate Similarity | 0.7481 | NPC149379 |
Intermediate Similarity | 0.748 | NPC308689 |
Intermediate Similarity | 0.748 | NPC187583 |
Intermediate Similarity | 0.748 | NPC179002 |
Intermediate Similarity | 0.748 | NPC471671 |
Intermediate Similarity | 0.748 | NPC469609 |
Intermediate Similarity | 0.748 | NPC257430 |
Intermediate Similarity | 0.748 | NPC177576 |
Intermediate Similarity | 0.7479 | NPC119860 |
Intermediate Similarity | 0.7478 | NPC274678 |
Intermediate Similarity | 0.7464 | NPC193528 |
Intermediate Similarity | 0.7462 | NPC174977 |
Intermediate Similarity | 0.7459 | NPC474272 |
Intermediate Similarity | 0.7458 | NPC471578 |
Intermediate Similarity | 0.7458 | NPC101025 |
Intermediate Similarity | 0.7442 | NPC201402 |
Intermediate Similarity | 0.7442 | NPC469704 |
Intermediate Similarity | 0.7442 | NPC328504 |
Intermediate Similarity | 0.7442 | NPC469703 |
Intermediate Similarity | 0.7442 | NPC160854 |
Intermediate Similarity | 0.7438 | NPC305603 |
Intermediate Similarity | 0.7438 | NPC61033 |
Intermediate Similarity | 0.7436 | NPC125732 |
Intermediate Similarity | 0.7434 | NPC55561 |
Intermediate Similarity | 0.7422 | NPC469644 |
Intermediate Similarity | 0.7422 | NPC268572 |
Intermediate Similarity | 0.7417 | NPC138942 |
Intermediate Similarity | 0.7417 | NPC99557 |
Intermediate Similarity | 0.7417 | NPC219286 |
Intermediate Similarity | 0.7411 | NPC104216 |
Intermediate Similarity | 0.7411 | NPC113460 |
Intermediate Similarity | 0.7411 | NPC25493 |
Intermediate Similarity | 0.7402 | NPC477136 |
Intermediate Similarity | 0.7402 | NPC283468 |
Intermediate Similarity | 0.7402 | NPC172219 |
Intermediate Similarity | 0.7402 | NPC304510 |
Intermediate Similarity | 0.7398 | NPC296683 |
Intermediate Similarity | 0.7395 | NPC135784 |
Intermediate Similarity | 0.7395 | NPC168829 |
Intermediate Similarity | 0.7391 | NPC76938 |
Intermediate Similarity | 0.7381 | NPC37302 |
Intermediate Similarity | 0.7381 | NPC147179 |
Intermediate Similarity | 0.7377 | NPC317305 |
Intermediate Similarity | 0.7377 | NPC201959 |
Intermediate Similarity | 0.7368 | NPC322366 |
Intermediate Similarity | 0.7368 | NPC304541 |
Intermediate Similarity | 0.7364 | NPC223451 |
Intermediate Similarity | 0.7364 | NPC115627 |
Intermediate Similarity | 0.7364 | NPC169207 |
Intermediate Similarity | 0.7364 | NPC68339 |
Intermediate Similarity | 0.7364 | NPC263835 |
Intermediate Similarity | 0.7364 | NPC118522 |
Intermediate Similarity | 0.7361 | NPC476151 |
Intermediate Similarity | 0.7357 | NPC168861 |
Intermediate Similarity | 0.7355 | NPC248904 |
Intermediate Similarity | 0.7344 | NPC164649 |
Intermediate Similarity | 0.7344 | NPC48342 |
Intermediate Similarity | 0.7344 | NPC122009 |
Intermediate Similarity | 0.7344 | NPC154030 |
Intermediate Similarity | 0.7343 | NPC185838 |
Intermediate Similarity | 0.7339 | NPC476632 |
Intermediate Similarity | 0.7339 | NPC225679 |
Intermediate Similarity | 0.7339 | NPC165770 |
Intermediate Similarity | 0.7339 | NPC4493 |
Intermediate Similarity | 0.7338 | NPC160607 |
Intermediate Similarity | 0.7338 | NPC204848 |
Intermediate Similarity | 0.7338 | NPC41473 |
Intermediate Similarity | 0.7338 | NPC312770 |
Intermediate Similarity | 0.7338 | NPC14600 |
Intermediate Similarity | 0.7333 | NPC120251 |
Intermediate Similarity | 0.7333 | NPC241891 |
Intermediate Similarity | 0.7333 | NPC120693 |
Intermediate Similarity | 0.7333 | NPC30506 |
Intermediate Similarity | 0.7333 | NPC261573 |
Intermediate Similarity | 0.7333 | NPC8931 |
Intermediate Similarity | 0.7333 | NPC288411 |
Intermediate Similarity | 0.7329 | NPC68967 |
Intermediate Similarity | 0.7328 | NPC32714 |
Intermediate Similarity | 0.7328 | NPC36016 |
Intermediate Similarity | 0.7328 | NPC255026 |
Intermediate Similarity | 0.7328 | NPC100099 |
Molecular Weight   | 339.22 |
ALogP   | -1.3505 |
MLogP   | 3.55 |
XLogP   | 6.206 |
HDA   | 2 |
HBD   | 2 |
Rotatable Bonds   | 9 |
TPSA   | 43.7 |
RO5 Violation   | 1 |