NPASS drugs

Drug Information

Drug ID:	NPD4526
Drug Name:	Bepotastine Besylate
Molecular Formula:	C21H25ClN2O3.C6H6O3S
Canonical SMILES:	OS(=O)(=O)c1ccccc1.OC(=O)CCCN1CCC(CC1)O[C@H](c1ccccn1)c1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m0./s1
Standard InCHIKey:	UDGHXQPQKQPSBB-BOXHHOBZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4526

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	213
0.1-0.2	1330
0.2-0.3	8696
0.3-0.4	11710
0.4-0.5	5734
0.5-0.6	1979
0.6-0.7	1166
0.7-0.8	62
0.8-0.85	0
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	0.773	NPC150048
Intermediate Similarity	0.773	NPC203754
Intermediate Similarity	0.7705	NPC116961
Intermediate Similarity	0.7704	NPC123395
Intermediate Similarity	0.7672	NPC207851
Intermediate Similarity	0.7416	NPC314270
Intermediate Similarity	0.7411	NPC135950
Intermediate Similarity	0.7396	NPC320394
Intermediate Similarity	0.7391	NPC317752
Intermediate Similarity	0.7374	NPC109922
Intermediate Similarity	0.7361	NPC300114
Intermediate Similarity	0.7356	NPC315348
Intermediate Similarity	0.7356	NPC32002
Intermediate Similarity	0.7351	NPC471178
Intermediate Similarity	0.7343	NPC318299
Intermediate Similarity	0.7337	NPC471177
Intermediate Similarity	0.7337	NPC124542
Intermediate Similarity	0.7337	NPC59779
Intermediate Similarity	0.7316	NPC211997
Intermediate Similarity	0.7312	NPC41717
Intermediate Similarity	0.7306	NPC284559
Intermediate Similarity	0.7304	NPC317373
Intermediate Similarity	0.7288	NPC471323
Intermediate Similarity	0.7283	NPC328029
Intermediate Similarity	0.7264	NPC103361
Intermediate Similarity	0.7263	NPC134586
Intermediate Similarity	0.7255	NPC47059
Intermediate Similarity	0.7255	NPC264166
Intermediate Similarity	0.7255	NPC274291
Intermediate Similarity	0.7255	NPC329708
Intermediate Similarity	0.7255	NPC118832
Intermediate Similarity	0.7255	NPC165349
Intermediate Similarity	0.7255	NPC327592
Intermediate Similarity	0.7241	NPC471312
Intermediate Similarity	0.7214	NPC239954
Intermediate Similarity	0.7186	NPC198673
Intermediate Similarity	0.7158	NPC477976
Intermediate Similarity	0.7136	NPC309498
Intermediate Similarity	0.7136	NPC315804
Intermediate Similarity	0.7136	NPC313804
Intermediate Similarity	0.7129	NPC168911
Intermediate Similarity	0.7117	NPC177056
Intermediate Similarity	0.7112	NPC469813
Intermediate Similarity	0.7112	NPC476446
Intermediate Similarity	0.7112	NPC78375
Intermediate Similarity	0.7105	NPC249614
Intermediate Similarity	0.7092	NPC282103
Intermediate Similarity	0.7089	NPC197141
Intermediate Similarity	0.7087	NPC289086
Intermediate Similarity	0.7086	NPC29702
Intermediate Similarity	0.7074	NPC477975
Intermediate Similarity	0.7073	NPC328596
Intermediate Similarity	0.7073	NPC328318
Intermediate Similarity	0.7064	NPC186351
Intermediate Similarity	0.7052	NPC256893
Intermediate Similarity	0.7044	NPC212213
Intermediate Similarity	0.7041	NPC284678
Intermediate Similarity	0.7031	NPC469938
Intermediate Similarity	0.7026	NPC219963
Intermediate Similarity	0.7011	NPC322488
Intermediate Similarity	0.7005	NPC62510
Intermediate Similarity	0.7	NPC123839
Remote Similarity	0.6976	NPC470279
Remote Similarity	0.6968	NPC315062
Remote Similarity	0.6968	NPC71079
Remote Similarity	0.6963	NPC206343
Remote Similarity	0.6963	NPC477908
Remote Similarity	0.6961	NPC474916
Remote Similarity	0.6951	NPC327769
Remote Similarity	0.695	NPC469489
Remote Similarity	0.6941	NPC473506
Remote Similarity	0.6939	NPC161887
Remote Similarity	0.6939	NPC71037
Remote Similarity	0.6939	NPC266551
Remote Similarity	0.6938	NPC193238
Remote Similarity	0.6938	NPC475835
Remote Similarity	0.6935	NPC325775
Remote Similarity	0.6935	NPC328798
Remote Similarity	0.6931	NPC474217
Remote Similarity	0.6927	NPC50997
Remote Similarity	0.6927	NPC76565
Remote Similarity	0.6927	NPC160127
Remote Similarity	0.6927	NPC158129
Remote Similarity	0.6919	NPC107287
Remote Similarity	0.6915	NPC138370
Remote Similarity	0.6915	NPC127647
Remote Similarity	0.6909	NPC475600
Remote Similarity	0.6909	NPC476110
Remote Similarity	0.6909	NPC87152
Remote Similarity	0.6909	NPC192712
Remote Similarity	0.6909	NPC475631
Remote Similarity	0.6908	NPC193761
Remote Similarity	0.6907	NPC84347
Remote Similarity	0.6905	NPC266249
Remote Similarity	0.6905	NPC63041
Remote Similarity	0.6904	NPC48938
Remote Similarity	0.6904	NPC322043
Remote Similarity	0.6904	NPC325093
Remote Similarity	0.6898	NPC472555
Remote Similarity	0.6897	NPC20593
Remote Similarity	0.6895	NPC475137
Remote Similarity	0.6895	NPC475498
Remote Similarity	0.6892	NPC267853
Remote Similarity	0.689	NPC238457
Remote Similarity	0.6882	NPC263455
Remote Similarity	0.6878	NPC177404
Remote Similarity	0.6878	NPC471977
Remote Similarity	0.6878	NPC149708
Remote Similarity	0.6878	NPC475644
Remote Similarity	0.6878	NPC471190
Remote Similarity	0.6878	NPC470486
Remote Similarity	0.6875	NPC316411
Remote Similarity	0.6872	NPC472550
Remote Similarity	0.6872	NPC48042
Remote Similarity	0.6872	NPC304179
Remote Similarity	0.6869	NPC472119
Remote Similarity	0.6861	NPC244897
Remote Similarity	0.6859	NPC278366
Remote Similarity	0.6859	NPC127730
Remote Similarity	0.6857	NPC316403
Remote Similarity	0.6854	NPC114310
Remote Similarity	0.6854	NPC472098
Remote Similarity	0.6854	NPC118940
Remote Similarity	0.6854	NPC292517
Remote Similarity	0.6847	NPC103230
Remote Similarity	0.6842	NPC97367
Remote Similarity	0.6842	NPC102423
Remote Similarity	0.6842	NPC311276
Remote Similarity	0.6839	NPC273532
Remote Similarity	0.6834	NPC318020
Remote Similarity	0.6832	NPC114974
Remote Similarity	0.6831	NPC302159
Remote Similarity	0.6829	NPC267928
Remote Similarity	0.6827	NPC476874
Remote Similarity	0.6827	NPC57398
Remote Similarity	0.6825	NPC287208
Remote Similarity	0.6825	NPC131718
Remote Similarity	0.6818	NPC469358
Remote Similarity	0.6818	NPC327373
Remote Similarity	0.6816	NPC475596
Remote Similarity	0.6816	NPC182814
Remote Similarity	0.6816	NPC475303
Remote Similarity	0.6814	NPC104712
Remote Similarity	0.6809	NPC138018
Remote Similarity	0.6806	NPC85918
Remote Similarity	0.6804	NPC477911
Remote Similarity	0.6802	NPC317010
Remote Similarity	0.68	NPC194040
Remote Similarity	0.68	NPC170751
Remote Similarity	0.6796	NPC102008
Remote Similarity	0.6794	NPC317572
Remote Similarity	0.6792	NPC472752
Remote Similarity	0.6788	NPC473764
Remote Similarity	0.6788	NPC314940
Remote Similarity	0.6786	NPC14325
Remote Similarity	0.6786	NPC28848
Remote Similarity	0.6786	NPC30456
Remote Similarity	0.6782	NPC3715
Remote Similarity	0.6776	NPC472553
Remote Similarity	0.6776	NPC476467
Remote Similarity	0.6773	NPC57797
Remote Similarity	0.6773	NPC250807
Remote Similarity	0.6772	NPC84508
Remote Similarity	0.6766	NPC278434
Remote Similarity	0.6766	NPC472323
Remote Similarity	0.6765	NPC289786
Remote Similarity	0.6765	NPC226202
Remote Similarity	0.6765	NPC192306
Remote Similarity	0.6759	NPC477909
Remote Similarity	0.6759	NPC477907
Remote Similarity	0.6759	NPC30570
Remote Similarity	0.6759	NPC42678
Remote Similarity	0.6757	NPC122968
Remote Similarity	0.6757	NPC477787
Remote Similarity	0.6757	NPC328186
Remote Similarity	0.6757	NPC146824
Remote Similarity	0.6757	NPC228377
Remote Similarity	0.6755	NPC476464
Remote Similarity	0.6754	NPC263439
Remote Similarity	0.6753	NPC14651
Remote Similarity	0.6753	NPC121658
Remote Similarity	0.6751	NPC133261
Remote Similarity	0.675	NPC280290
Remote Similarity	0.675	NPC20249
Remote Similarity	0.6749	NPC129909
Remote Similarity	0.6748	NPC90229
Remote Similarity	0.6744	NPC165837
Remote Similarity	0.6742	NPC473850
Remote Similarity	0.6741	NPC473689
Remote Similarity	0.6741	NPC292416
Remote Similarity	0.6739	NPC316224
Remote Similarity	0.6737	NPC25899
Remote Similarity	0.6737	NPC322644
Remote Similarity	0.6735	NPC472122
Remote Similarity	0.6735	NPC24594
Remote Similarity	0.6734	NPC472104
Remote Similarity	0.6734	NPC143533
Remote Similarity	0.6733	NPC44354
Remote Similarity	0.6732	NPC57994
Remote Similarity	0.6732	NPC289299

Drug Structure

NPD4526 OpenBabel08211705262D 39 41 0 0 1 0 0 0 0 0999 V2000 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 -8.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5263 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5263 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 23 2 0 0 0 0 13 24 1 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 1 0 0 0 26 38 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 33 37 1 0 0 0 0 34 37 1 0 0 0 0 34 39 1 0 0 0 0 35 37 2 0 0 0 0 36 37 2 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	388.16
ALogP	-0.5316
MLogP	3.11
XLogP	3.986
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	62.66
RO5 Violation	0