NPASS drugs

Drug Information

Drug ID:	NPD4477
Drug Name:	Olopatadine
Molecular Formula:	C21H23NO3
Canonical SMILES:	CN(CC/C=C/1c2cc(ccc2OCc2c1cccc2)CC(=O)O)C
Standard InCHI:	InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
Standard InCHIKey:	JBIMVDZLSHOPLA-LSCVHKIXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4477

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	115
0.1-0.2	795
0.2-0.3	2027
0.3-0.4	5606
0.4-0.5	7682
0.5-0.6	3209
0.6-0.7	9871
0.7-0.8	1581
0.8-0.85	4
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	0.8467	NPC475102
Intermediate Similarity	0.8162	NPC111088
Intermediate Similarity	0.8162	NPC89630
Intermediate Similarity	0.8092	NPC51345
Intermediate Similarity	0.7939	NPC109241
Intermediate Similarity	0.7887	NPC470392
Intermediate Similarity	0.7847	NPC213122
Intermediate Similarity	0.7817	NPC249425
Intermediate Similarity	0.7817	NPC245395
Intermediate Similarity	0.7801	NPC283079
Intermediate Similarity	0.7794	NPC321133
Intermediate Similarity	0.777	NPC155552
Intermediate Similarity	0.7769	NPC234639
Intermediate Similarity	0.7727	NPC140133
Intermediate Similarity	0.7721	NPC264976
Intermediate Similarity	0.7703	NPC71903
Intermediate Similarity	0.7697	NPC286038
Intermediate Similarity	0.7692	NPC86774
Intermediate Similarity	0.7692	NPC109778
Intermediate Similarity	0.7692	NPC470725
Intermediate Similarity	0.7692	NPC327457
Intermediate Similarity	0.7692	NPC183348
Intermediate Similarity	0.7692	NPC282230
Intermediate Similarity	0.7682	NPC71739
Intermediate Similarity	0.7669	NPC35344
Intermediate Similarity	0.7669	NPC141003
Intermediate Similarity	0.7664	NPC474874
Intermediate Similarity	0.7664	NPC478121
Intermediate Similarity	0.7651	NPC183642
Intermediate Similarity	0.7651	NPC170812
Intermediate Similarity	0.7651	NPC310370
Intermediate Similarity	0.7647	NPC66991
Intermediate Similarity	0.7647	NPC142863
Intermediate Similarity	0.7647	NPC293424
Intermediate Similarity	0.7643	NPC75432
Intermediate Similarity	0.7639	NPC196979
Intermediate Similarity	0.7639	NPC15083
Intermediate Similarity	0.7639	NPC470976
Intermediate Similarity	0.7639	NPC470977
Intermediate Similarity	0.7635	NPC265335
Intermediate Similarity	0.7626	NPC150026
Intermediate Similarity	0.7626	NPC121168
Intermediate Similarity	0.7622	NPC473019
Intermediate Similarity	0.7622	NPC66246
Intermediate Similarity	0.7622	NPC238309
Intermediate Similarity	0.7622	NPC170546
Intermediate Similarity	0.7622	NPC241354
Intermediate Similarity	0.7609	NPC131868
Intermediate Similarity	0.7607	NPC227683
Intermediate Similarity	0.7606	NPC37512
Intermediate Similarity	0.76	NPC184053
Intermediate Similarity	0.7574	NPC183154
Intermediate Similarity	0.7574	NPC263754
Intermediate Similarity	0.7569	NPC2989
Intermediate Similarity	0.7566	NPC260152
Intermediate Similarity	0.7566	NPC471305
Intermediate Similarity	0.7566	NPC295696
Intermediate Similarity	0.7566	NPC290038
Intermediate Similarity	0.7554	NPC251259
Intermediate Similarity	0.7552	NPC2596
Intermediate Similarity	0.7552	NPC2401
Intermediate Similarity	0.7548	NPC291049
Intermediate Similarity	0.7548	NPC233267
Intermediate Similarity	0.7538	NPC1065
Intermediate Similarity	0.7535	NPC474476
Intermediate Similarity	0.7533	NPC29599
Intermediate Similarity	0.7518	NPC221798
Intermediate Similarity	0.7518	NPC107846
Intermediate Similarity	0.7517	NPC202260
Intermediate Similarity	0.7517	NPC62735
Intermediate Similarity	0.7517	NPC258073
Intermediate Similarity	0.7517	NPC307883
Intermediate Similarity	0.7516	NPC44606
Intermediate Similarity	0.7516	NPC273483
Intermediate Similarity	0.7516	NPC134621
Intermediate Similarity	0.75	NPC474599
Intermediate Similarity	0.75	NPC158871
Intermediate Similarity	0.75	NPC472840
Intermediate Similarity	0.75	NPC259554
Intermediate Similarity	0.75	NPC939
Intermediate Similarity	0.75	NPC19290
Intermediate Similarity	0.7484	NPC105415
Intermediate Similarity	0.7483	NPC68779
Intermediate Similarity	0.7483	NPC300776
Intermediate Similarity	0.7483	NPC4982
Intermediate Similarity	0.7483	NPC5310
Intermediate Similarity	0.7483	NPC176814
Intermediate Similarity	0.7483	NPC473993
Intermediate Similarity	0.7483	NPC27394
Intermediate Similarity	0.7483	NPC223807
Intermediate Similarity	0.7483	NPC121104
Intermediate Similarity	0.7482	NPC241001
Intermediate Similarity	0.7482	NPC129176
Intermediate Similarity	0.7468	NPC477691
Intermediate Similarity	0.7468	NPC163846
Intermediate Similarity	0.7468	NPC237208
Intermediate Similarity	0.7468	NPC60389
Intermediate Similarity	0.7468	NPC225173
Intermediate Similarity	0.7468	NPC211565
Intermediate Similarity	0.7467	NPC473988
Intermediate Similarity	0.7467	NPC79372
Intermediate Similarity	0.7466	NPC183103
Intermediate Similarity	0.7466	NPC312560
Intermediate Similarity	0.7466	NPC470160
Intermediate Similarity	0.7465	NPC470858
Intermediate Similarity	0.7465	NPC165556
Intermediate Similarity	0.7465	NPC81641
Intermediate Similarity	0.7465	NPC137416
Intermediate Similarity	0.7464	NPC234956
Intermediate Similarity	0.7463	NPC199462
Intermediate Similarity	0.7462	NPC473855
Intermediate Similarity	0.7452	NPC133856
Intermediate Similarity	0.7452	NPC48671
Intermediate Similarity	0.7451	NPC95123
Intermediate Similarity	0.7451	NPC66404
Intermediate Similarity	0.7447	NPC473942
Intermediate Similarity	0.7447	NPC11799
Intermediate Similarity	0.7447	NPC141252
Intermediate Similarity	0.7445	NPC45104
Intermediate Similarity	0.7444	NPC473809
Intermediate Similarity	0.7436	NPC103116
Intermediate Similarity	0.7434	NPC229916
Intermediate Similarity	0.7434	NPC250755
Intermediate Similarity	0.7432	NPC470844
Intermediate Similarity	0.7432	NPC106606
Intermediate Similarity	0.7432	NPC61499
Intermediate Similarity	0.7431	NPC226661
Intermediate Similarity	0.7431	NPC217431
Intermediate Similarity	0.7431	NPC125887
Intermediate Similarity	0.7421	NPC89625
Intermediate Similarity	0.7421	NPC149618
Intermediate Similarity	0.7419	NPC125801
Intermediate Similarity	0.7417	NPC472523
Intermediate Similarity	0.7417	NPC254994
Intermediate Similarity	0.7415	NPC54503
Intermediate Similarity	0.7415	NPC55147
Intermediate Similarity	0.7415	NPC66158
Intermediate Similarity	0.7413	NPC476353
Intermediate Similarity	0.7413	NPC474737
Intermediate Similarity	0.741	NPC263835
Intermediate Similarity	0.741	NPC31314
Intermediate Similarity	0.741	NPC193193
Intermediate Similarity	0.7405	NPC477690
Intermediate Similarity	0.7403	NPC29577
Intermediate Similarity	0.7403	NPC271288
Intermediate Similarity	0.74	NPC233707
Intermediate Similarity	0.7397	NPC279596
Intermediate Similarity	0.7394	NPC184219
Intermediate Similarity	0.7394	NPC474237
Intermediate Similarity	0.7394	NPC470162
Intermediate Similarity	0.7394	NPC470163
Intermediate Similarity	0.7391	NPC328694
Intermediate Similarity	0.7388	NPC233238
Intermediate Similarity	0.7383	NPC471670
Intermediate Similarity	0.7383	NPC163029
Intermediate Similarity	0.7383	NPC231163
Intermediate Similarity	0.7383	NPC223616
Intermediate Similarity	0.7383	NPC318591
Intermediate Similarity	0.7379	NPC131684
Intermediate Similarity	0.7379	NPC206028
Intermediate Similarity	0.7376	NPC291189
Intermediate Similarity	0.7376	NPC152946
Intermediate Similarity	0.7376	NPC69403
Intermediate Similarity	0.7376	NPC473464
Intermediate Similarity	0.7376	NPC476332
Intermediate Similarity	0.7372	NPC95526
Intermediate Similarity	0.7372	NPC474556
Intermediate Similarity	0.7372	NPC128249
Intermediate Similarity	0.7372	NPC33717
Intermediate Similarity	0.7372	NPC146388
Intermediate Similarity	0.7372	NPC37139
Intermediate Similarity	0.7365	NPC209858
Intermediate Similarity	0.7365	NPC324117
Intermediate Similarity	0.7365	NPC274876
Intermediate Similarity	0.7361	NPC95034
Intermediate Similarity	0.7361	NPC428300
Intermediate Similarity	0.7361	NPC161322
Intermediate Similarity	0.7361	NPC142087
Intermediate Similarity	0.7357	NPC164852
Intermediate Similarity	0.7355	NPC473927
Intermediate Similarity	0.7355	NPC470322
Intermediate Similarity	0.7355	NPC154217
Intermediate Similarity	0.7351	NPC476191
Intermediate Similarity	0.7351	NPC470407
Intermediate Similarity	0.7351	NPC76312
Intermediate Similarity	0.7347	NPC266425
Intermediate Similarity	0.7347	NPC175159
Intermediate Similarity	0.7347	NPC317601
Intermediate Similarity	0.7347	NPC476389
Intermediate Similarity	0.7347	NPC329427
Intermediate Similarity	0.7343	NPC88403
Intermediate Similarity	0.7343	NPC320847
Intermediate Similarity	0.7343	NPC124776
Intermediate Similarity	0.7343	NPC280767
Intermediate Similarity	0.7343	NPC4164
Intermediate Similarity	0.7343	NPC3221
Intermediate Similarity	0.7342	NPC312549
Intermediate Similarity	0.7342	NPC209142
Intermediate Similarity	0.7342	NPC204561
Intermediate Similarity	0.7342	NPC309512

Drug Structure

NPD4477 OpenBabel08211705262D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.0017 -5.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 -6.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -3.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 -1.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -4.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 -3.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -5.3347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -2.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6844 -4.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 -4.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001062
DrugBank	DB00768
ChEMBL	CHEMBL1189432
IUPHAR/BPS	7249
PharmaGKB	PA450698
KEGG Drug
PubChem CID	5281071
ChEBI
CAS Number	113806-05-6

Drug Properties

Molecular Weight	337.17
ALogP	-0.1339
MLogP	3.33
XLogP	4.123
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	49.77
RO5 Violation	0