NPASS drugs

Drug Information

Drug ID:	NPD4734
Drug Name:	Cholestyramine Resin Chloride
Molecular Formula:	C21H30N.ClH
Canonical SMILES:	CCc1ccc(cc1)C(CCc1ccc(cc1)[N+](C)(C)C)C.[Cl-]
Standard InCHI:	InChI=1S/C21H30N.ClH/c1-6-18-9-13-20(14-10-18)17(2)7-8-19-11-15-21(16-12-19)22(3,4)5;/h9-17H,6-8H2,1-5H3;1H/q+1;/p-1
Standard InCHIKey:	KNDHRUPPBXRELB-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4734

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	395
0.1-0.2	2387
0.2-0.3	9969
0.3-0.4	12076
0.4-0.5	4595
0.5-0.6	1171
0.6-0.7	258
0.7-0.8	37
0.8-0.85	2
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	0.8431	NPC291610
Intermediate Similarity	0.8061	NPC176858
Intermediate Similarity	0.798	NPC191444
Intermediate Similarity	0.787	NPC434
Intermediate Similarity	0.7826	NPC226143
Intermediate Similarity	0.7807	NPC192209
Intermediate Similarity	0.7778	NPC30445
Intermediate Similarity	0.7768	NPC187036
Intermediate Similarity	0.7549	NPC470926
Intermediate Similarity	0.7545	NPC79618
Intermediate Similarity	0.7542	NPC475915
Intermediate Similarity	0.75	NPC313449
Intermediate Similarity	0.7478	NPC288232
Intermediate Similarity	0.7456	NPC296163
Intermediate Similarity	0.7426	NPC111233
Intermediate Similarity	0.7321	NPC302790
Intermediate Similarity	0.7308	NPC108800
Intermediate Similarity	0.73	NPC229477
Intermediate Similarity	0.7288	NPC264580
Intermediate Similarity	0.7273	NPC134825
Intermediate Similarity	0.7263	NPC271642
Intermediate Similarity	0.7248	NPC239854
Intermediate Similarity	0.7236	NPC252794
Intermediate Similarity	0.7177	NPC145754
Intermediate Similarity	0.7158	NPC98976
Intermediate Similarity	0.7155	NPC57051
Intermediate Similarity	0.7154	NPC472244
Intermediate Similarity	0.7154	NPC470343
Intermediate Similarity	0.7107	NPC257490
Intermediate Similarity	0.71	NPC104070
Intermediate Similarity	0.7083	NPC291962
Intermediate Similarity	0.7083	NPC177684
Intermediate Similarity	0.7054	NPC474695
Intermediate Similarity	0.703	NPC169016
Intermediate Similarity	0.7025	NPC161956
Intermediate Similarity	0.7025	NPC112373
Intermediate Similarity	0.7025	NPC258531
Intermediate Similarity	0.7019	NPC173991
Intermediate Similarity	0.7009	NPC329430
Remote Similarity	0.6984	NPC150863
Remote Similarity	0.6975	NPC313673
Remote Similarity	0.6952	NPC78154
Remote Similarity	0.6929	NPC314431
Remote Similarity	0.6929	NPC9856
Remote Similarity	0.6929	NPC280807
Remote Similarity	0.6929	NPC472245
Remote Similarity	0.6894	NPC314102
Remote Similarity	0.6894	NPC251722
Remote Similarity	0.688	NPC122718
Remote Similarity	0.686	NPC81561
Remote Similarity	0.686	NPC228515
Remote Similarity	0.6829	NPC215519
Remote Similarity	0.6827	NPC262295
Remote Similarity	0.6822	NPC53044
Remote Similarity	0.6777	NPC148140
Remote Similarity	0.6772	NPC478079
Remote Similarity	0.6772	NPC476950
Remote Similarity	0.6768	NPC12857
Remote Similarity	0.6765	NPC119677
Remote Similarity	0.6757	NPC323726
Remote Similarity	0.6733	NPC231986
Remote Similarity	0.6726	NPC474430
Remote Similarity	0.6724	NPC164802
Remote Similarity	0.6723	NPC314141
Remote Similarity	0.6667	NPC473417
Remote Similarity	0.6667	NPC162689
Remote Similarity	0.6667	NPC469735
Remote Similarity	0.6667	NPC54102
Remote Similarity	0.6619	NPC469740
Remote Similarity	0.6617	NPC471123
Remote Similarity	0.6613	NPC179605
Remote Similarity	0.6613	NPC279385
Remote Similarity	0.6613	NPC316582
Remote Similarity	0.6607	NPC75496
Remote Similarity	0.6593	NPC130251
Remote Similarity	0.6591	NPC313352
Remote Similarity	0.6571	NPC258046
Remote Similarity	0.656	NPC103292
Remote Similarity	0.6549	NPC474582
Remote Similarity	0.6547	NPC264589
Remote Similarity	0.6544	NPC22082
Remote Similarity	0.6544	NPC186284
Remote Similarity	0.6544	NPC301760
Remote Similarity	0.6538	NPC133162
Remote Similarity	0.6535	NPC192533
Remote Similarity	0.6532	NPC91958
Remote Similarity	0.6515	NPC179365
Remote Similarity	0.6515	NPC475450
Remote Similarity	0.6509	NPC60408
Remote Similarity	0.6508	NPC268534
Remote Similarity	0.6508	NPC39818
Remote Similarity	0.6504	NPC476566
Remote Similarity	0.65	NPC325662
Remote Similarity	0.65	NPC98269
Remote Similarity	0.65	NPC290638
Remote Similarity	0.6496	NPC59084
Remote Similarity	0.6493	NPC325599
Remote Similarity	0.6479	NPC206592
Remote Similarity	0.6479	NPC33421
Remote Similarity	0.6465	NPC276699
Remote Similarity	0.6452	NPC471402
Remote Similarity	0.6452	NPC297486
Remote Similarity	0.6452	NPC240136
Remote Similarity	0.6449	NPC63157
Remote Similarity	0.6449	NPC473868
Remote Similarity	0.6439	NPC475428
Remote Similarity	0.6439	NPC282398
Remote Similarity	0.6429	NPC54269
Remote Similarity	0.6423	NPC315348
Remote Similarity	0.6423	NPC32002
Remote Similarity	0.6423	NPC104483
Remote Similarity	0.6423	NPC316811
Remote Similarity	0.6421	NPC267443
Remote Similarity	0.6418	NPC300299
Remote Similarity	0.6408	NPC307456
Remote Similarity	0.6404	NPC326792
Remote Similarity	0.6403	NPC311330
Remote Similarity	0.64	NPC139658
Remote Similarity	0.6397	NPC150259
Remote Similarity	0.6397	NPC83214
Remote Similarity	0.6392	NPC271732
Remote Similarity	0.6385	NPC250361
Remote Similarity	0.6383	NPC212799
Remote Similarity	0.6383	NPC198023
Remote Similarity	0.6377	NPC2949
Remote Similarity	0.637	NPC267508
Remote Similarity	0.637	NPC198988
Remote Similarity	0.6364	NPC473587
Remote Similarity	0.6364	NPC66775
Remote Similarity	0.6356	NPC20322
Remote Similarity	0.635	NPC315051
Remote Similarity	0.635	NPC243162
Remote Similarity	0.635	NPC472243
Remote Similarity	0.635	NPC169433
Remote Similarity	0.6343	NPC184437
Remote Similarity	0.6338	NPC21605
Remote Similarity	0.6336	NPC328590
Remote Similarity	0.6331	NPC478040
Remote Similarity	0.6328	NPC329825
Remote Similarity	0.6316	NPC22079
Remote Similarity	0.6308	NPC250476
Remote Similarity	0.6306	NPC322040
Remote Similarity	0.6301	NPC51054
Remote Similarity	0.63	NPC301874
Remote Similarity	0.6296	NPC297532
Remote Similarity	0.6288	NPC473762
Remote Similarity	0.6286	NPC15839
Remote Similarity	0.6286	NPC314186
Remote Similarity	0.6286	NPC20144
Remote Similarity	0.6279	NPC46358
Remote Similarity	0.6277	NPC88566
Remote Similarity	0.6277	NPC469560
Remote Similarity	0.627	NPC143603
Remote Similarity	0.626	NPC205652
Remote Similarity	0.625	NPC108339
Remote Similarity	0.6241	NPC314098
Remote Similarity	0.6239	NPC328877
Remote Similarity	0.6231	NPC476322
Remote Similarity	0.6224	NPC219246
Remote Similarity	0.6224	NPC109787
Remote Similarity	0.6222	NPC473930
Remote Similarity	0.622	NPC258787
Remote Similarity	0.622	NPC161052
Remote Similarity	0.6216	NPC56765
Remote Similarity	0.6216	NPC318065
Remote Similarity	0.6216	NPC206819
Remote Similarity	0.6216	NPC6436
Remote Similarity	0.6214	NPC469537
Remote Similarity	0.6214	NPC159661
Remote Similarity	0.6212	NPC209389
Remote Similarity	0.6204	NPC473031
Remote Similarity	0.6204	NPC325252
Remote Similarity	0.6202	NPC41174
Remote Similarity	0.62	NPC90723
Remote Similarity	0.62	NPC112609
Remote Similarity	0.62	NPC122327
Remote Similarity	0.62	NPC113000
Remote Similarity	0.62	NPC299134
Remote Similarity	0.6197	NPC478039
Remote Similarity	0.6195	NPC471319
Remote Similarity	0.6195	NPC471320
Remote Similarity	0.6194	NPC476689
Remote Similarity	0.6194	NPC476687
Remote Similarity	0.6194	NPC476685
Remote Similarity	0.619	NPC320656
Remote Similarity	0.6187	NPC312092
Remote Similarity	0.6187	NPC73767
Remote Similarity	0.6187	NPC88097
Remote Similarity	0.6176	NPC3190
Remote Similarity	0.6176	NPC249018
Remote Similarity	0.617	NPC22786
Remote Similarity	0.6164	NPC200743
Remote Similarity	0.6162	NPC158028
Remote Similarity	0.6162	NPC280135
Remote Similarity	0.6162	NPC193578
Remote Similarity	0.6162	NPC135433
Remote Similarity	0.6162	NPC226999
Remote Similarity	0.6162	NPC1008
Remote Similarity	0.6162	NPC39799
Remote Similarity	0.6162	NPC87099

Drug Structure

NPD4734 OpenBabel08211705272D 23 23 0 0 1 0 0 0 0 0999 V2000 8.5000 -6.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -2.3660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5000 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5262 -4.2948 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 17 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 18 2 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 2 22 1 23 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	296.24
ALogP	-0.3787
MLogP	3.66
XLogP	8.752
HDA	0
HBD	0
Rotatable Bonds	11
TPSA	0
RO5 Violation	1