NPASS drugs

Drug Information

Drug ID:	NPD6498
Drug Name:	Flunarizine Hydrochloride
Molecular Formula:	C26H26F2N2.2ClH
Canonical SMILES:	Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)C/C=C/c1ccccc1.Cl.Cl
Standard InCHI:	InChI=1S/C26H26F2N2.2ClH/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;;/h1-15,26H,16-20H2;2*1H/b7-4+;;
Standard InCHIKey:	RXKMOPXNWTYEHI-RDRKJGRWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6498

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	405
0.1-0.2	2817
0.2-0.3	10013
0.3-0.4	12461
0.4-0.5	4066
0.5-0.6	1018
0.6-0.7	94
0.7-0.8	13
0.8-0.85	2
0.85-0.9	1
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
High Similarity	0.8526	NPC470926
Intermediate Similarity	0.8137	NPC239854
Intermediate Similarity	0.8081	NPC329430
Intermediate Similarity	0.7684	NPC119677
Intermediate Similarity	0.7684	NPC104070
Intermediate Similarity	0.7619	NPC291610
Intermediate Similarity	0.7604	NPC169016
Intermediate Similarity	0.757	NPC474695
Intermediate Similarity	0.75	NPC271642
Intermediate Similarity	0.7391	NPC98976
Intermediate Similarity	0.7292	NPC231986
Intermediate Similarity	0.7273	NPC258046
Intermediate Similarity	0.7248	NPC473418
Intermediate Similarity	0.7143	NPC475915
Intermediate Similarity	0.7115	NPC322040
Intermediate Similarity	0.7037	NPC474582
Remote Similarity	0.6979	NPC12857
Remote Similarity	0.6875	NPC98269
Remote Similarity	0.6875	NPC325662
Remote Similarity	0.686	NPC314192
Remote Similarity	0.6786	NPC167336
Remote Similarity	0.6729	NPC108339
Remote Similarity	0.6699	NPC17497
Remote Similarity	0.6699	NPC305602
Remote Similarity	0.6693	NPC473417
Remote Similarity	0.6667	NPC192209
Remote Similarity	0.6612	NPC264580
Remote Similarity	0.6598	NPC139658
Remote Similarity	0.6596	NPC219246
Remote Similarity	0.6569	NPC133162
Remote Similarity	0.6562	NPC299134
Remote Similarity	0.6562	NPC122327
Remote Similarity	0.6562	NPC113000
Remote Similarity	0.6562	NPC112609
Remote Similarity	0.6552	NPC292758
Remote Similarity	0.6552	NPC65855
Remote Similarity	0.6549	NPC469974
Remote Similarity	0.6531	NPC290638
Remote Similarity	0.6529	NPC313449
Remote Similarity	0.6514	NPC471319
Remote Similarity	0.6514	NPC471320
Remote Similarity	0.6481	NPC471309
Remote Similarity	0.6481	NPC469330
Remote Similarity	0.6471	NPC187036
Remote Similarity	0.6471	NPC296163
Remote Similarity	0.6466	NPC302790
Remote Similarity	0.6458	NPC244738
Remote Similarity	0.6457	NPC252794
Remote Similarity	0.6455	NPC311242
Remote Similarity	0.6442	NPC203076
Remote Similarity	0.6434	NPC9856
Remote Similarity	0.6421	NPC229235
Remote Similarity	0.6417	NPC246904
Remote Similarity	0.6381	NPC60408
Remote Similarity	0.6381	NPC473031
Remote Similarity	0.6379	NPC79618
Remote Similarity	0.6379	NPC434
Remote Similarity	0.6378	NPC79698
Remote Similarity	0.6374	NPC22786
Remote Similarity	0.6355	NPC191444
Remote Similarity	0.6341	NPC320656
Remote Similarity	0.6327	NPC276699
Remote Similarity	0.6311	NPC313673
Remote Similarity	0.6311	NPC474088
Remote Similarity	0.6264	NPC246588
Remote Similarity	0.6262	NPC176858
Remote Similarity	0.6262	NPC470877
Remote Similarity	0.6239	NPC473661
Remote Similarity	0.623	NPC473573
Remote Similarity	0.623	NPC288232
Remote Similarity	0.621	NPC220698
Remote Similarity	0.6204	NPC471307
Remote Similarity	0.6204	NPC121872
Remote Similarity	0.6204	NPC209764
Remote Similarity	0.6204	NPC78041
Remote Similarity	0.6204	NPC141139
Remote Similarity	0.6204	NPC74936
Remote Similarity	0.6204	NPC159178
Remote Similarity	0.6182	NPC7067
Remote Similarity	0.6179	NPC470544
Remote Similarity	0.6176	NPC315216
Remote Similarity	0.6161	NPC472258
Remote Similarity	0.6154	NPC478079
Remote Similarity	0.6139	NPC66270
Remote Similarity	0.6139	NPC245896
Remote Similarity	0.6136	NPC126458
Remote Similarity	0.6129	NPC113670
Remote Similarity	0.6129	NPC470545
Remote Similarity	0.6098	NPC101139
Remote Similarity	0.609	NPC473962
Remote Similarity	0.609	NPC8761
Remote Similarity	0.609	NPC44805
Remote Similarity	0.6087	NPC210849
Remote Similarity	0.6082	NPC72670
Remote Similarity	0.608	NPC470546
Remote Similarity	0.6068	NPC476198
Remote Similarity	0.6061	NPC96835
Remote Similarity	0.6061	NPC258492
Remote Similarity	0.6055	NPC172128
Remote Similarity	0.605	NPC164802
Remote Similarity	0.6044	NPC114327
Remote Similarity	0.6044	NPC36357
Remote Similarity	0.6032	NPC226143
Remote Similarity	0.6031	NPC476950
Remote Similarity	0.6019	NPC50063
Remote Similarity	0.6017	NPC45033
Remote Similarity	0.6015	NPC157311
Remote Similarity	0.6	NPC307195
Remote Similarity	0.6	NPC313352
Remote Similarity	0.6	NPC226438
Remote Similarity	0.5985	NPC111428
Remote Similarity	0.5985	NPC473322
Remote Similarity	0.5982	NPC303045
Remote Similarity	0.5982	NPC256452
Remote Similarity	0.5982	NPC161972
Remote Similarity	0.598	NPC255345
Remote Similarity	0.597	NPC53044
Remote Similarity	0.5965	NPC322598
Remote Similarity	0.5957	NPC20144
Remote Similarity	0.5946	NPC108800
Remote Similarity	0.5942	NPC251722
Remote Similarity	0.5942	NPC314102
Remote Similarity	0.594	NPC124802
Remote Similarity	0.5938	NPC267443
Remote Similarity	0.5938	NPC71684
Remote Similarity	0.5929	NPC25565
Remote Similarity	0.5929	NPC470925
Remote Similarity	0.5926	NPC471638
Remote Similarity	0.5923	NPC307020
Remote Similarity	0.5922	NPC159661
Remote Similarity	0.5917	NPC77294
Remote Similarity	0.5909	NPC145754
Remote Similarity	0.5909	NPC316108
Remote Similarity	0.5906	NPC162689
Remote Similarity	0.5906	NPC54102
Remote Similarity	0.5896	NPC259665
Remote Similarity	0.5896	NPC89769
Remote Similarity	0.5896	NPC126859
Remote Similarity	0.5896	NPC255447
Remote Similarity	0.5895	NPC291066
Remote Similarity	0.5882	NPC473498
Remote Similarity	0.5882	NPC249018
Remote Similarity	0.5882	NPC3190
Remote Similarity	0.5878	NPC52764
Remote Similarity	0.5877	NPC475439
Remote Similarity	0.5877	NPC473501
Remote Similarity	0.5874	NPC469735
Remote Similarity	0.5872	NPC30445
Remote Similarity	0.5872	NPC12429
Remote Similarity	0.5862	NPC228400
Remote Similarity	0.5862	NPC214200
Remote Similarity	0.5859	NPC27833
Remote Similarity	0.5857	NPC186284
Remote Similarity	0.5857	NPC22082
Remote Similarity	0.5857	NPC88097
Remote Similarity	0.5852	NPC257390
Remote Similarity	0.5852	NPC69914
Remote Similarity	0.5851	NPC200745
Remote Similarity	0.5851	NPC71009
Remote Similarity	0.5846	NPC329825
Remote Similarity	0.5833	NPC469740
Remote Similarity	0.5833	NPC136453
Remote Similarity	0.5827	NPC297486
Remote Similarity	0.5827	NPC471402
Remote Similarity	0.5827	NPC240136
Remote Similarity	0.5824	NPC198841
Remote Similarity	0.5822	NPC66936
Remote Similarity	0.5816	NPC213570
Remote Similarity	0.5816	NPC473206
Remote Similarity	0.5816	NPC139416
Remote Similarity	0.5816	NPC246822
Remote Similarity	0.5814	NPC257490
Remote Similarity	0.5802	NPC285394
Remote Similarity	0.58	NPC54269
Remote Similarity	0.5798	NPC211551
Remote Similarity	0.5794	NPC14672
Remote Similarity	0.5794	NPC285926
Remote Similarity	0.5794	NPC315276
Remote Similarity	0.5793	NPC95075
Remote Similarity	0.5793	NPC253883
Remote Similarity	0.5793	NPC90844
Remote Similarity	0.5793	NPC144863
Remote Similarity	0.5789	NPC89923
Remote Similarity	0.5789	NPC50266
Remote Similarity	0.5789	NPC105114
Remote Similarity	0.5789	NPC152850
Remote Similarity	0.5789	NPC239990
Remote Similarity	0.5789	NPC71933
Remote Similarity	0.5786	NPC130251
Remote Similarity	0.5781	NPC91958
Remote Similarity	0.5778	NPC476131
Remote Similarity	0.5769	NPC109151
Remote Similarity	0.5766	NPC474473
Remote Similarity	0.5761	NPC300345
Remote Similarity	0.5761	NPC65873
Remote Similarity	0.5761	NPC212114
Remote Similarity	0.5761	NPC120441
Remote Similarity	0.576	NPC33742
Remote Similarity	0.5758	NPC476322
Remote Similarity	0.5758	NPC251490

Drug Structure

NPD6498 OpenBabel08211710072D 32 33 0 0 0 0 0 0 0 0999 V2000 11.7583 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -3.8938 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 16 1 0 0 0 0 5 21 2 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 2 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 2 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 13 24 1 0 0 0 0 14 25 2 0 0 0 0 15 25 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 20 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 30 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 30 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	404.21
ALogP	1.4612
MLogP	3.88
XLogP	8.518
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	6.48
RO5 Violation	1