NPASS drugs

Drug Information

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

Structural Similarity Between NPASS Natural Products and NPD7713

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.

Range	Similarity Score Range
0-0.1	124
0.1-0.2	785
0.2-0.3	1763
0.3-0.4	4837
0.4-0.5	9942
0.5-0.6	11407
0.6-0.7	1949
0.7-0.8	80
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

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

Drug Structure

NPD7713 OpenBabel08211712032D 35 38 0 0 0 0 0 0 0 0999 V2000 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 26 2 0 0 0 0 12 26 1 0 0 0 0 13 27 2 0 0 0 0 14 27 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 25 2 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 28 2 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 33 1 0 0 0 0 23 33 1 0 0 0 0 24 33 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 35 1 0 0 0 0 30 34 2 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

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