Drug ID:   | NPD7713 |
Drug Name:   | Ebastine |
Molecular Formula:   | C32H39NO2 |
Canonical SMILES:   | O=C(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1 |
Standard InCHI:   | InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 |
Standard InCHIKey:   | MJJALKDDGIKVBE-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 3 |
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 | 0.8182 | NPC285394 |
Intermediate Similarity | 0.8102 | NPC313663 |
Intermediate Similarity | 0.803 | NPC26285 |
Intermediate Similarity | 0.7622 | NPC281104 |
Intermediate Similarity | 0.7578 | NPC158854 |
Intermediate Similarity | 0.75 | NPC469636 |
Intermediate Similarity | 0.7482 | NPC470753 |
Intermediate Similarity | 0.7482 | NPC473220 |
Intermediate Similarity | 0.7436 | NPC476750 |
Intermediate Similarity | 0.7424 | NPC474095 |
Intermediate Similarity | 0.741 | NPC470765 |
Intermediate Similarity | 0.7405 | NPC128368 |
Intermediate Similarity | 0.7402 | NPC167336 |
Intermediate Similarity | 0.7379 | NPC316906 |
Intermediate Similarity | 0.7353 | NPC473243 |
Intermediate Similarity | 0.7348 | NPC196075 |
Intermediate Similarity | 0.7312 | NPC476749 |
Intermediate Similarity | 0.7292 | NPC472656 |
Intermediate Similarity | 0.7279 | NPC472395 |
Intermediate Similarity | 0.7279 | NPC472371 |
Intermediate Similarity | 0.7259 | NPC469574 |
Intermediate Similarity | 0.7259 | NPC228318 |
Intermediate Similarity | 0.7241 | NPC203486 |
Intermediate Similarity | 0.7239 | NPC226093 |
Intermediate Similarity | 0.7226 | NPC77000 |
Intermediate Similarity | 0.7226 | NPC238861 |
Intermediate Similarity | 0.7214 | NPC295664 |
Intermediate Similarity | 0.7176 | NPC292758 |
Intermediate Similarity | 0.7176 | NPC65855 |
Intermediate Similarity | 0.7174 | NPC144547 |
Intermediate Similarity | 0.7164 | NPC228936 |
Intermediate Similarity | 0.7163 | NPC275576 |
Intermediate Similarity | 0.7153 | NPC470278 |
Intermediate Similarity | 0.7123 | NPC126516 |
Intermediate Similarity | 0.7123 | NPC329913 |
Intermediate Similarity | 0.7121 | NPC210089 |
Intermediate Similarity | 0.7114 | NPC475400 |
Intermediate Similarity | 0.7113 | NPC169913 |
Intermediate Similarity | 0.7111 | NPC135730 |
Intermediate Similarity | 0.7109 | NPC474365 |
Intermediate Similarity | 0.7109 | NPC301943 |
Intermediate Similarity | 0.7103 | NPC472394 |
Intermediate Similarity | 0.7101 | NPC289432 |
Intermediate Similarity | 0.7101 | NPC988 |
Intermediate Similarity | 0.7101 | NPC232958 |
Intermediate Similarity | 0.709 | NPC477411 |
Intermediate Similarity | 0.7087 | NPC42211 |
Intermediate Similarity | 0.7087 | NPC316797 |
Intermediate Similarity | 0.7083 | NPC147561 |
Intermediate Similarity | 0.7068 | NPC79496 |
Intermediate Similarity | 0.7055 | NPC266425 |
Intermediate Similarity | 0.705 | NPC50872 |
Intermediate Similarity | 0.7047 | NPC214550 |
Intermediate Similarity | 0.7047 | NPC210591 |
Intermediate Similarity | 0.7047 | NPC475652 |
Intermediate Similarity | 0.7042 | NPC65310 |
Intermediate Similarity | 0.7021 | NPC51079 |
Intermediate Similarity | 0.7019 | NPC472574 |
Intermediate Similarity | 0.7015 | NPC13784 |
Intermediate Similarity | 0.7008 | NPC118343 |
Intermediate Similarity | 0.7007 | NPC45794 |
Intermediate Similarity | 0.7007 | NPC48929 |
Intermediate Similarity | 0.7 | NPC476094 |
Intermediate Similarity | 0.7 | NPC473613 |
Intermediate Similarity | 0.7 | NPC269457 |
Intermediate Similarity | 0.7 | NPC317474 |
Intermediate Similarity | 0.7 | NPC211137 |
Intermediate Similarity | 0.7 | NPC43241 |
Intermediate Similarity | 0.7 | NPC473060 |
Intermediate Similarity | 0.7 | NPC184747 |
Intermediate Similarity | 0.7 | NPC48017 |
Intermediate Similarity | 0.7 | NPC213126 |
Intermediate Similarity | 0.7 | NPC291027 |
Intermediate Similarity | 0.7 | NPC473109 |
Intermediate Similarity | 0.7 | NPC200592 |
Intermediate Similarity | 0.7 | NPC169485 |
Intermediate Similarity | 0.7 | NPC473081 |
Intermediate Similarity | 0.7 | NPC473758 |
Intermediate Similarity | 0.7 | NPC473085 |
Intermediate Similarity | 0.7 | NPC473112 |
Intermediate Similarity | 0.7 | NPC84281 |
Intermediate Similarity | 0.7 | NPC4341 |
Intermediate Similarity | 0.7 | NPC147880 |
Remote Similarity | 0.6993 | NPC305717 |
Remote Similarity | 0.6993 | NPC473541 |
Remote Similarity | 0.6992 | NPC474157 |
Remote Similarity | 0.6981 | NPC476443 |
Remote Similarity | 0.6981 | NPC133817 |
Remote Similarity | 0.698 | NPC283375 |
Remote Similarity | 0.698 | NPC153007 |
Remote Similarity | 0.698 | NPC475373 |
Remote Similarity | 0.698 | NPC183122 |
Remote Similarity | 0.6978 | NPC476225 |
Remote Similarity | 0.6974 | NPC473673 |
Remote Similarity | 0.6974 | NPC270498 |
Remote Similarity | 0.6974 | NPC147217 |
Remote Similarity | 0.6974 | NPC191082 |
Remote Similarity | 0.6974 | NPC177340 |
Remote Similarity | 0.6974 | NPC475429 |
Remote Similarity | 0.6974 | NPC139067 |
Remote Similarity | 0.6974 | NPC246480 |
Remote Similarity | 0.6972 | NPC472693 |
Remote Similarity | 0.6972 | NPC472694 |
Remote Similarity | 0.697 | NPC265407 |
Remote Similarity | 0.697 | NPC83628 |
Remote Similarity | 0.6963 | NPC307651 |
Remote Similarity | 0.6954 | NPC224491 |
Remote Similarity | 0.6953 | NPC70624 |
Remote Similarity | 0.6944 | NPC428300 |
Remote Similarity | 0.6944 | NPC103605 |
Remote Similarity | 0.6944 | NPC115797 |
Remote Similarity | 0.6944 | NPC81092 |
Remote Similarity | 0.6944 | NPC51448 |
Remote Similarity | 0.694 | NPC270699 |
Remote Similarity | 0.694 | NPC82899 |
Remote Similarity | 0.694 | NPC212415 |
Remote Similarity | 0.6929 | NPC35448 |
Remote Similarity | 0.6929 | NPC472981 |
Remote Similarity | 0.6929 | NPC78701 |
Remote Similarity | 0.6928 | NPC470231 |
Remote Similarity | 0.6928 | NPC51314 |
Remote Similarity | 0.6928 | NPC67777 |
Remote Similarity | 0.6923 | NPC476599 |
Remote Similarity | 0.6918 | NPC72915 |
Remote Similarity | 0.6917 | NPC251854 |
Remote Similarity | 0.6917 | NPC93084 |
Remote Similarity | 0.6914 | NPC253738 |
Remote Similarity | 0.6912 | NPC474408 |
Remote Similarity | 0.6901 | NPC472704 |
Remote Similarity | 0.6892 | NPC153617 |
Remote Similarity | 0.6892 | NPC474608 |
Remote Similarity | 0.689 | NPC30171 |
Remote Similarity | 0.6875 | NPC146351 |
Remote Similarity | 0.6875 | NPC325497 |
Remote Similarity | 0.6866 | NPC1082 |
Remote Similarity | 0.6866 | NPC305912 |
Remote Similarity | 0.6863 | NPC477468 |
Remote Similarity | 0.685 | NPC276775 |
Remote Similarity | 0.685 | NPC92754 |
Remote Similarity | 0.685 | NPC249912 |
Remote Similarity | 0.6849 | NPC471832 |
Remote Similarity | 0.6846 | NPC195647 |
Remote Similarity | 0.6846 | NPC66761 |
Remote Similarity | 0.6846 | NPC17877 |
Remote Similarity | 0.6846 | NPC473216 |
Remote Similarity | 0.6846 | NPC291638 |
Remote Similarity | 0.6846 | NPC473399 |
Remote Similarity | 0.6846 | NPC472577 |
Remote Similarity | 0.6842 | NPC17417 |
Remote Similarity | 0.6842 | NPC475128 |
Remote Similarity | 0.6842 | NPC10251 |
Remote Similarity | 0.6838 | NPC196673 |
Remote Similarity | 0.6838 | NPC67377 |
Remote Similarity | 0.6831 | NPC472703 |
Remote Similarity | 0.6829 | NPC471651 |
Remote Similarity | 0.6818 | NPC11685 |
Remote Similarity | 0.6818 | NPC25768 |
Remote Similarity | 0.6818 | NPC188865 |
Remote Similarity | 0.6818 | NPC475122 |
Remote Similarity | 0.6818 | NPC70716 |
Remote Similarity | 0.6818 | NPC95265 |
Remote Similarity | 0.6818 | NPC125106 |
Remote Similarity | 0.6818 | NPC472570 |
Remote Similarity | 0.6818 | NPC472569 |
Remote Similarity | 0.6818 | NPC57628 |
Remote Similarity | 0.6818 | NPC476974 |
Remote Similarity | 0.6818 | NPC95810 |
Remote Similarity | 0.6818 | NPC472573 |
Remote Similarity | 0.6818 | NPC163719 |
Remote Similarity | 0.6815 | NPC158282 |
Remote Similarity | 0.6815 | NPC471188 |
Remote Similarity | 0.6803 | NPC472361 |
Remote Similarity | 0.6803 | NPC475478 |
Remote Similarity | 0.68 | NPC477358 |
Remote Similarity | 0.68 | NPC472372 |
Remote Similarity | 0.68 | NPC472374 |
Remote Similarity | 0.6797 | NPC475135 |
Remote Similarity | 0.6797 | NPC225060 |
Remote Similarity | 0.6795 | NPC281717 |
Remote Similarity | 0.6794 | NPC249067 |
Remote Similarity | 0.6791 | NPC214067 |
Remote Similarity | 0.6791 | NPC196246 |
Remote Similarity | 0.6788 | NPC221275 |
Remote Similarity | 0.6788 | NPC210092 |
Remote Similarity | 0.6786 | NPC204784 |
Remote Similarity | 0.6783 | NPC85511 |
Remote Similarity | 0.6779 | NPC470406 |
Remote Similarity | 0.6776 | NPC477904 |
Remote Similarity | 0.6776 | NPC183270 |
Remote Similarity | 0.6774 | NPC472568 |
Remote Similarity | 0.6774 | NPC470159 |
Remote Similarity | 0.6774 | NPC70403 |
Remote Similarity | 0.6774 | NPC472556 |
Remote Similarity | 0.6774 | NPC174982 |
Remote Similarity | 0.6774 | NPC471104 |
Remote Similarity | 0.6774 | NPC472572 |
Remote Similarity | 0.6774 | NPC476973 |
Remote Similarity | 0.6774 | NPC158663 |
Remote Similarity | 0.6774 | NPC184817 |
Remote Similarity | 0.6774 | NPC470157 |
Molecular Weight   | 469.30 |
ALogP   | 0.2563 |
MLogP   | 4.65 |
XLogP   | 11.184 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 13 |
TPSA   | 29.54 |
RO5 Violation   | 1 |