NPASS drugs

Drug Information

Drug ID:	NPD6563
Drug Name:	Levocabastine Hydrochloride
Molecular Formula:	C26H29FN2O2.ClH
Canonical SMILES:	N#C[C@@]1(CC[C@@H](CC1)N1CC[C@]([C@@H](C1)C)(C(=O)O)c1ccccc1)c1ccc(cc1)F.Cl
Standard InCHI:	InChI=1S/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H/t19-,23-,25-,26-;/m1./s1
Standard InCHIKey:	OICFWWJHIMKBCD-VALQNVSPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6563

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	98
0.1-0.2	678
0.2-0.3	1996
0.3-0.4	7839
0.4-0.5	15795
0.5-0.6	4106
0.6-0.7	364
0.7-0.8	14
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	0.7951	NPC158854
Intermediate Similarity	0.7794	NPC313663
Intermediate Similarity	0.7576	NPC169485
Intermediate Similarity	0.7576	NPC84281
Intermediate Similarity	0.7576	NPC213126
Intermediate Similarity	0.7576	NPC317474
Intermediate Similarity	0.7576	NPC291027
Intermediate Similarity	0.7206	NPC285394
Intermediate Similarity	0.7203	NPC316906
Intermediate Similarity	0.7194	NPC69496
Intermediate Similarity	0.7063	NPC167336
Intermediate Similarity	0.7042	NPC245836
Intermediate Similarity	0.7042	NPC233910
Intermediate Similarity	0.7029	NPC474847
Remote Similarity	0.6992	NPC322598
Remote Similarity	0.6978	NPC65310
Remote Similarity	0.6977	NPC292758
Remote Similarity	0.6977	NPC65855
Remote Similarity	0.6929	NPC473418
Remote Similarity	0.6929	NPC476198
Remote Similarity	0.6923	NPC319579
Remote Similarity	0.6917	NPC86987
Remote Similarity	0.6917	NPC473573
Remote Similarity	0.6901	NPC157311
Remote Similarity	0.688	NPC133809
Remote Similarity	0.688	NPC136810
Remote Similarity	0.688	NPC128248
Remote Similarity	0.6875	NPC142326
Remote Similarity	0.6875	NPC94751
Remote Similarity	0.6864	NPC322387
Remote Similarity	0.6853	NPC246913
Remote Similarity	0.6853	NPC8761
Remote Similarity	0.6853	NPC44805
Remote Similarity	0.6833	NPC86670
Remote Similarity	0.6833	NPC274455
Remote Similarity	0.6833	NPC70940
Remote Similarity	0.6803	NPC153007
Remote Similarity	0.68	NPC12730
Remote Similarity	0.6797	NPC67043
Remote Similarity	0.6786	NPC4974
Remote Similarity	0.6736	NPC257390
Remote Similarity	0.6716	NPC33742
Remote Similarity	0.6692	NPC474584
Remote Similarity	0.6691	NPC470545
Remote Similarity	0.6691	NPC109151
Remote Similarity	0.669	NPC239990
Remote Similarity	0.669	NPC199738
Remote Similarity	0.669	NPC105114
Remote Similarity	0.669	NPC89923
Remote Similarity	0.669	NPC152850
Remote Similarity	0.669	NPC210950
Remote Similarity	0.669	NPC71933
Remote Similarity	0.6667	NPC95126
Remote Similarity	0.6667	NPC47667
Remote Similarity	0.6667	NPC478015
Remote Similarity	0.6667	NPC475002
Remote Similarity	0.6667	NPC478140
Remote Similarity	0.6667	NPC126859
Remote Similarity	0.6667	NPC259665
Remote Similarity	0.6667	NPC89769
Remote Similarity	0.6667	NPC478014
Remote Similarity	0.6667	NPC478016
Remote Similarity	0.6667	NPC471516
Remote Similarity	0.6643	NPC111428
Remote Similarity	0.6643	NPC473322
Remote Similarity	0.6642	NPC35850
Remote Similarity	0.6642	NPC470546
Remote Similarity	0.6642	NPC276949
Remote Similarity	0.6642	NPC471721
Remote Similarity	0.6641	NPC164859
Remote Similarity	0.6641	NPC329556
Remote Similarity	0.664	NPC324569
Remote Similarity	0.664	NPC122493
Remote Similarity	0.664	NPC10781
Remote Similarity	0.664	NPC293628
Remote Similarity	0.662	NPC477937
Remote Similarity	0.662	NPC136453
Remote Similarity	0.6618	NPC470544
Remote Similarity	0.6615	NPC327481
Remote Similarity	0.6614	NPC225079
Remote Similarity	0.6613	NPC172925
Remote Similarity	0.66	NPC161069
Remote Similarity	0.6599	NPC76785
Remote Similarity	0.6599	NPC151706
Remote Similarity	0.6599	NPC475598
Remote Similarity	0.6599	NPC79465
Remote Similarity	0.6599	NPC49577
Remote Similarity	0.6599	NPC476102
Remote Similarity	0.6599	NPC474787
Remote Similarity	0.6599	NPC293377
Remote Similarity	0.6599	NPC9687
Remote Similarity	0.6599	NPC475318
Remote Similarity	0.6599	NPC260045
Remote Similarity	0.6599	NPC118099
Remote Similarity	0.6599	NPC273907
Remote Similarity	0.6599	NPC474855
Remote Similarity	0.6599	NPC474811
Remote Similarity	0.6599	NPC90194
Remote Similarity	0.6596	NPC473938
Remote Similarity	0.6573	NPC305717
Remote Similarity	0.6571	NPC26285
Remote Similarity	0.6552	NPC255447
Remote Similarity	0.6549	NPC79698
Remote Similarity	0.6538	NPC471186
Remote Similarity	0.6535	NPC221825
Remote Similarity	0.6529	NPC329064
Remote Similarity	0.6525	NPC44830
Remote Similarity	0.6525	NPC35996
Remote Similarity	0.6525	NPC285773
Remote Similarity	0.6522	NPC310467
Remote Similarity	0.6522	NPC476750
Remote Similarity	0.6503	NPC278887
Remote Similarity	0.65	NPC71684
Remote Similarity	0.6489	NPC45033
Remote Similarity	0.6484	NPC264728
Remote Similarity	0.6483	NPC124802
Remote Similarity	0.6475	NPC9822
Remote Similarity	0.6471	NPC221275
Remote Similarity	0.6463	NPC244866
Remote Similarity	0.646	NPC73644
Remote Similarity	0.6449	NPC169328
Remote Similarity	0.6444	NPC93287
Remote Similarity	0.6443	NPC127741
Remote Similarity	0.6438	NPC211525
Remote Similarity	0.6438	NPC153694
Remote Similarity	0.6429	NPC138775
Remote Similarity	0.6429	NPC190663
Remote Similarity	0.6429	NPC80150
Remote Similarity	0.6429	NPC261947
Remote Similarity	0.6424	NPC476749
Remote Similarity	0.6423	NPC172128
Remote Similarity	0.6423	NPC188010
Remote Similarity	0.6419	NPC474473
Remote Similarity	0.6418	NPC313981
Remote Similarity	0.6414	NPC8305
Remote Similarity	0.6414	NPC66177
Remote Similarity	0.6414	NPC268763
Remote Similarity	0.6414	NPC40488
Remote Similarity	0.6405	NPC473922
Remote Similarity	0.64	NPC281104
Remote Similarity	0.64	NPC132636
Remote Similarity	0.6398	NPC63210
Remote Similarity	0.6398	NPC263709
Remote Similarity	0.6398	NPC148468
Remote Similarity	0.6398	NPC310403
Remote Similarity	0.6398	NPC97380
Remote Similarity	0.6398	NPC243673
Remote Similarity	0.6395	NPC473962
Remote Similarity	0.6389	NPC119326
Remote Similarity	0.6383	NPC316896
Remote Similarity	0.6378	NPC226041
Remote Similarity	0.6378	NPC311242
Remote Similarity	0.6378	NPC477767
Remote Similarity	0.6377	NPC212891
Remote Similarity	0.637	NPC329011
Remote Similarity	0.6364	NPC222466
Remote Similarity	0.6364	NPC274089
Remote Similarity	0.6364	NPC307020
Remote Similarity	0.6364	NPC191215
Remote Similarity	0.6357	NPC474582
Remote Similarity	0.635	NPC246904
Remote Similarity	0.6346	NPC94602
Remote Similarity	0.6338	NPC160493
Remote Similarity	0.6331	NPC45794
Remote Similarity	0.6328	NPC120393
Remote Similarity	0.6327	NPC126458
Remote Similarity	0.6319	NPC101719
Remote Similarity	0.6316	NPC150712
Remote Similarity	0.6312	NPC473297
Remote Similarity	0.6309	NPC132847
Remote Similarity	0.6304	NPC197470
Remote Similarity	0.6301	NPC469666
Remote Similarity	0.6301	NPC116057
Remote Similarity	0.6299	NPC469893
Remote Similarity	0.6296	NPC36495
Remote Similarity	0.6288	NPC105899
Remote Similarity	0.6286	NPC220698
Remote Similarity	0.6279	NPC476042
Remote Similarity	0.6271	NPC127343
Remote Similarity	0.6268	NPC56634
Remote Similarity	0.6268	NPC314192
Remote Similarity	0.626	NPC255676
Remote Similarity	0.626	NPC471317
Remote Similarity	0.6259	NPC325651
Remote Similarity	0.6258	NPC314114
Remote Similarity	0.6258	NPC225319
Remote Similarity	0.625	NPC66208
Remote Similarity	0.625	NPC239762
Remote Similarity	0.625	NPC469891
Remote Similarity	0.625	NPC471189
Remote Similarity	0.625	NPC163392
Remote Similarity	0.625	NPC471188
Remote Similarity	0.625	NPC469890
Remote Similarity	0.625	NPC288903
Remote Similarity	0.625	NPC469892
Remote Similarity	0.6242	NPC3202
Remote Similarity	0.6242	NPC149379
Remote Similarity	0.6242	NPC52059
Remote Similarity	0.6242	NPC470069
Remote Similarity	0.6241	NPC85560

Drug Structure

NPD6563 OpenBabel08211710072D 33 35 0 0 1 0 0 0 0 0999 V2000 8.7290 -0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0969 -4.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2549 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0969 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4129 -4.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2549 -2.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 -3.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -4.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -2.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 -1.6025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0259 -2.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4129 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -3.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 -2.4444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5710 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 -2.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7290 -2.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 -4.3889 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -1.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7845 -2.4444 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.4129 -2.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5710 -0.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 -1.4068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.4129 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 21 2 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 20 2 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 25 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 28 3 0 0 0 0 19 26 1 1 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 11 1 6 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 18 1 6 0 0 0 26 24 1 6 0 0 0 31 33 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	420.22
ALogP	-0.5412
MLogP	3.77
XLogP	6.176
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	64.33
RO5 Violation	1