NPASS drugs

Drug Information

Drug ID:	NPD5716
Drug Name:	Isopropamide Iodide
Molecular Formula:	C23H32N2O.HI
Canonical SMILES:	CC([N+](C(C)C)(CCC(c1ccccc1)(c1ccccc1)C(=N)[O-])C)C.I
Standard InCHI:	InChI=1S/C23H32N2O.HI/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21;/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26);1H
Standard InCHIKey:	BFSMWENDZZIWPW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5716

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	130
0.1-0.2	824
0.2-0.3	4014
0.3-0.4	12117
0.4-0.5	10368
0.5-0.6	2983
0.6-0.7	411
0.7-0.8	43
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	0.78	NPC172128
Intermediate Similarity	0.7524	NPC311242
Intermediate Similarity	0.7479	NPC109151
Intermediate Similarity	0.7429	NPC25565
Intermediate Similarity	0.7423	NPC231986
Intermediate Similarity	0.7411	NPC292758
Intermediate Similarity	0.7411	NPC65855
Intermediate Similarity	0.7358	NPC475439
Intermediate Similarity	0.7358	NPC473501
Intermediate Similarity	0.7333	NPC303045
Intermediate Similarity	0.7333	NPC161972
Intermediate Similarity	0.7282	NPC141139
Intermediate Similarity	0.7282	NPC74936
Intermediate Similarity	0.7282	NPC159178
Intermediate Similarity	0.7282	NPC316108
Intermediate Similarity	0.7282	NPC121872
Intermediate Similarity	0.7282	NPC471307
Intermediate Similarity	0.7282	NPC78041
Intermediate Similarity	0.7282	NPC209764
Intermediate Similarity	0.7265	NPC470544
Intermediate Similarity	0.7257	NPC158854
Intermediate Similarity	0.725	NPC71684
Intermediate Similarity	0.7212	NPC470926
Intermediate Similarity	0.7212	NPC226438
Intermediate Similarity	0.7207	NPC211551
Intermediate Similarity	0.7203	NPC470545
Intermediate Similarity	0.7196	NPC33168
Intermediate Similarity	0.7184	NPC470877
Intermediate Similarity	0.717	NPC58674
Intermediate Similarity	0.7156	NPC474582
Intermediate Similarity	0.7143	NPC470546
Intermediate Similarity	0.7143	NPC192623
Intermediate Similarity	0.7094	NPC33742
Intermediate Similarity	0.7075	NPC471309
Intermediate Similarity	0.7043	NPC319579
Intermediate Similarity	0.7031	NPC3202
Intermediate Similarity	0.703	NPC133162
Intermediate Similarity	0.7009	NPC329430
Intermediate Similarity	0.7009	NPC35850
Intermediate Similarity	0.7009	NPC276949
Intermediate Similarity	0.7	NPC228400
Intermediate Similarity	0.7	NPC214200
Intermediate Similarity	0.7	NPC316797
Remote Similarity	0.6984	NPC111428
Remote Similarity	0.6964	NPC224610
Remote Similarity	0.6964	NPC113326
Remote Similarity	0.6964	NPC88267
Remote Similarity	0.6964	NPC194390
Remote Similarity	0.6931	NPC119677
Remote Similarity	0.6903	NPC474695
Remote Similarity	0.6893	NPC203076
Remote Similarity	0.6863	NPC95429
Remote Similarity	0.6863	NPC169016
Remote Similarity	0.685	NPC40488
Remote Similarity	0.6846	NPC132847
Remote Similarity	0.6842	NPC327481
Remote Similarity	0.6829	NPC273830
Remote Similarity	0.6827	NPC471638
Remote Similarity	0.6827	NPC60408
Remote Similarity	0.6818	NPC322598
Remote Similarity	0.6814	NPC147000
Remote Similarity	0.6814	NPC304761
Remote Similarity	0.6814	NPC150254
Remote Similarity	0.6814	NPC226778
Remote Similarity	0.681	NPC24777
Remote Similarity	0.6807	NPC246904
Remote Similarity	0.68	NPC222466
Remote Similarity	0.678	NPC474584
Remote Similarity	0.6762	NPC12429
Remote Similarity	0.6754	NPC473418
Remote Similarity	0.6754	NPC167336
Remote Similarity	0.675	NPC473573
Remote Similarity	0.6746	NPC101719
Remote Similarity	0.6735	NPC139658
Remote Similarity	0.6729	NPC245259
Remote Similarity	0.6727	NPC472258
Remote Similarity	0.6701	NPC113000
Remote Similarity	0.6701	NPC122327
Remote Similarity	0.6701	NPC112609
Remote Similarity	0.6696	NPC45033
Remote Similarity	0.6696	NPC473498
Remote Similarity	0.6694	NPC82963
Remote Similarity	0.6694	NPC316896
Remote Similarity	0.6693	NPC477937
Remote Similarity	0.6667	NPC290638
Remote Similarity	0.6667	NPC303611
Remote Similarity	0.6667	NPC275467
Remote Similarity	0.6667	NPC198747
Remote Similarity	0.6667	NPC164514
Remote Similarity	0.6667	NPC22746
Remote Similarity	0.6667	NPC283760
Remote Similarity	0.6667	NPC108606
Remote Similarity	0.6667	NPC226096
Remote Similarity	0.6667	NPC290515
Remote Similarity	0.6642	NPC153007
Remote Similarity	0.6639	NPC38458
Remote Similarity	0.6639	NPC311737
Remote Similarity	0.6637	NPC239854
Remote Similarity	0.6637	NPC327226
Remote Similarity	0.6636	NPC471320
Remote Similarity	0.6636	NPC471319
Remote Similarity	0.6636	NPC258627
Remote Similarity	0.6615	NPC126859
Remote Similarity	0.6615	NPC259665
Remote Similarity	0.6615	NPC89769
Remote Similarity	0.6614	NPC472414
Remote Similarity	0.6613	NPC476990
Remote Similarity	0.6612	NPC101139
Remote Similarity	0.6612	NPC317254
Remote Similarity	0.661	NPC474149
Remote Similarity	0.6609	NPC476198
Remote Similarity	0.6602	NPC104070
Remote Similarity	0.6589	NPC473322
Remote Similarity	0.6589	NPC268763
Remote Similarity	0.6589	NPC8305
Remote Similarity	0.6589	NPC66177
Remote Similarity	0.6587	NPC472415
Remote Similarity	0.6579	NPC164859
Remote Similarity	0.6579	NPC471310
Remote Similarity	0.6579	NPC471317
Remote Similarity	0.6566	NPC271642
Remote Similarity	0.656	NPC202521
Remote Similarity	0.6549	NPC469457
Remote Similarity	0.6545	NPC108339
Remote Similarity	0.6535	NPC307020
Remote Similarity	0.6535	NPC285394
Remote Similarity	0.6529	NPC118202
Remote Similarity	0.6529	NPC205652
Remote Similarity	0.6525	NPC258056
Remote Similarity	0.6522	NPC472103
Remote Similarity	0.6515	NPC313663
Remote Similarity	0.6509	NPC17497
Remote Similarity	0.6509	NPC473031
Remote Similarity	0.6509	NPC305602
Remote Similarity	0.6508	NPC213126
Remote Similarity	0.6508	NPC84281
Remote Similarity	0.6508	NPC291027
Remote Similarity	0.6508	NPC317474
Remote Similarity	0.6508	NPC252878
Remote Similarity	0.6508	NPC169485
Remote Similarity	0.6505	NPC14326
Remote Similarity	0.65	NPC325662
Remote Similarity	0.65	NPC98269
Remote Similarity	0.6493	NPC127741
Remote Similarity	0.6493	NPC478140
Remote Similarity	0.6489	NPC255447
Remote Similarity	0.6484	NPC47667
Remote Similarity	0.648	NPC45777
Remote Similarity	0.648	NPC326232
Remote Similarity	0.648	NPC477061
Remote Similarity	0.6475	NPC475578
Remote Similarity	0.6471	NPC184030
Remote Similarity	0.6471	NPC164449
Remote Similarity	0.6466	NPC267237
Remote Similarity	0.6466	NPC67043
Remote Similarity	0.6465	NPC276699
Remote Similarity	0.6465	NPC189371
Remote Similarity	0.6465	NPC98976
Remote Similarity	0.6462	NPC71271
Remote Similarity	0.646	NPC12730
Remote Similarity	0.6457	NPC46427
Remote Similarity	0.6457	NPC35996
Remote Similarity	0.6457	NPC6975
Remote Similarity	0.6455	NPC322040
Remote Similarity	0.6452	NPC264580
Remote Similarity	0.6449	NPC325441
Remote Similarity	0.6449	NPC473922
Remote Similarity	0.6444	NPC77992
Remote Similarity	0.6444	NPC132636
Remote Similarity	0.6442	NPC146703
Remote Similarity	0.6442	NPC474088
Remote Similarity	0.6441	NPC96224
Remote Similarity	0.6441	NPC153690
Remote Similarity	0.6441	NPC24101
Remote Similarity	0.6439	NPC42423
Remote Similarity	0.6439	NPC326966
Remote Similarity	0.6439	NPC246913
Remote Similarity	0.6436	NPC12857
Remote Similarity	0.6436	NPC224544
Remote Similarity	0.6435	NPC202613
Remote Similarity	0.6423	NPC239357
Remote Similarity	0.6423	NPC161069
Remote Similarity	0.6417	NPC329011
Remote Similarity	0.6415	NPC258046
Remote Similarity	0.6412	NPC271808
Remote Similarity	0.6412	NPC124802
Remote Similarity	0.641	NPC231705
Remote Similarity	0.6404	NPC155847
Remote Similarity	0.6404	NPC289381
Remote Similarity	0.6396	NPC215351
Remote Similarity	0.6396	NPC20142
Remote Similarity	0.6393	NPC470550
Remote Similarity	0.6392	NPC229235
Remote Similarity	0.6391	NPC149379
Remote Similarity	0.6385	NPC478079
Remote Similarity	0.6371	NPC313449
Remote Similarity	0.6364	NPC265521
Remote Similarity	0.6364	NPC473661
Remote Similarity	0.6364	NPC183722
Remote Similarity	0.6357	NPC44649

Drug Structure

NPD5716 OpenBabel08211708292D 28 28 0 0 0 0 0 0 0 0999 V2000 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -4.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6340 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3660 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6844 -0.1076 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 25 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 20 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 25 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 24 28 1 0 0 0 0 M CHG 2 25 1 26 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	352.25
ALogP	-2.0992
MLogP	3.66
XLogP	8.25
HDA	2
HBD	1
Rotatable Bonds	14
TPSA	46.91
RO5 Violation	1