NPASS drugs

Drug Information

Drug ID:	NPD4144
Drug Name:	Alverine Citrate
Molecular Formula:	C20H27N.C6H8O7
Canonical SMILES:	OC(=O)C(CC(=O)O)(CC(=O)O)O.CCN(CCCc1ccccc1)CCCc1ccccc1
Standard InCHI:	InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Standard InCHIKey:	RYHCACJBKCOBTJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4144

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	212
0.1-0.2	2006
0.2-0.3	8396
0.3-0.4	12770
0.4-0.5	5952
0.5-0.6	1225
0.6-0.7	216
0.7-0.8	104
0.8-0.85	7
0.85-0.9	2
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	0.8718	NPC231986
High Similarity	0.8553	NPC271642
Intermediate Similarity	0.8421	NPC98976
Intermediate Similarity	0.8395	NPC169016
Intermediate Similarity	0.8353	NPC470926
Intermediate Similarity	0.8312	NPC139658
Intermediate Similarity	0.8272	NPC104070
Intermediate Similarity	0.8171	NPC133162
Intermediate Similarity	0.8169	NPC22786
Intermediate Similarity	0.7922	NPC244738
Intermediate Similarity	0.7895	NPC229235
Intermediate Similarity	0.7875	NPC12857
Intermediate Similarity	0.7831	NPC474088
Intermediate Similarity	0.7821	NPC112609
Intermediate Similarity	0.7821	NPC113000
Intermediate Similarity	0.7821	NPC122327
Intermediate Similarity	0.7778	NPC210849
Intermediate Similarity	0.7778	NPC246588
Intermediate Similarity	0.7765	NPC203076
Intermediate Similarity	0.7746	NPC36357
Intermediate Similarity	0.7746	NPC114327
Intermediate Similarity	0.7722	NPC276699
Intermediate Similarity	0.7674	NPC17497
Intermediate Similarity	0.7674	NPC305602
Intermediate Similarity	0.7667	NPC329430
Intermediate Similarity	0.7619	NPC119677
Intermediate Similarity	0.7606	NPC212114
Intermediate Similarity	0.7606	NPC300345
Intermediate Similarity	0.7606	NPC120441
Intermediate Similarity	0.7606	NPC65873
Intermediate Similarity	0.7568	NPC113670
Intermediate Similarity	0.7558	NPC258046
Intermediate Similarity	0.7553	NPC239854
Intermediate Similarity	0.7531	NPC290638
Intermediate Similarity	0.7531	NPC98269
Intermediate Similarity	0.7531	NPC325662
Intermediate Similarity	0.75	NPC267443
Intermediate Similarity	0.7471	NPC60408
Intermediate Similarity	0.7467	NPC291066
Intermediate Similarity	0.7465	NPC269586
Intermediate Similarity	0.7465	NPC198841
Intermediate Similarity	0.7447	NPC474582
Intermediate Similarity	0.7444	NPC473661
Intermediate Similarity	0.7436	NPC219246
Intermediate Similarity	0.7432	NPC200745
Intermediate Similarity	0.7432	NPC71009
Intermediate Similarity	0.7375	NPC299134
Intermediate Similarity	0.7368	NPC291610
Intermediate Similarity	0.7333	NPC50266
Intermediate Similarity	0.7324	NPC149436
Intermediate Similarity	0.7324	NPC277704
Intermediate Similarity	0.732	NPC167336
Intermediate Similarity	0.732	NPC473418
Intermediate Similarity	0.7308	NPC139416
Intermediate Similarity	0.7308	NPC213570
Intermediate Similarity	0.7308	NPC246822
Intermediate Similarity	0.7297	NPC150196
Intermediate Similarity	0.7297	NPC310758
Intermediate Similarity	0.7297	NPC238023
Intermediate Similarity	0.7297	NPC135924
Intermediate Similarity	0.7297	NPC54368
Intermediate Similarity	0.7297	NPC248705
Intermediate Similarity	0.7294	NPC14326
Intermediate Similarity	0.7273	NPC473031
Intermediate Similarity	0.7262	NPC475573
Intermediate Similarity	0.7262	NPC475289
Intermediate Similarity	0.726	NPC8235
Intermediate Similarity	0.725	NPC54269
Intermediate Similarity	0.7245	NPC45033
Intermediate Similarity	0.7237	NPC155172
Intermediate Similarity	0.7237	NPC32312
Intermediate Similarity	0.7237	NPC198023
Intermediate Similarity	0.7222	NPC172128
Intermediate Similarity	0.72	NPC29680
Intermediate Similarity	0.7191	NPC12429
Intermediate Similarity	0.7174	NPC322040
Intermediate Similarity	0.7162	NPC147062
Intermediate Similarity	0.7162	NPC169110
Intermediate Similarity	0.7143	NPC474695
Intermediate Similarity	0.7143	NPC36440
Intermediate Similarity	0.7143	NPC178527
Intermediate Similarity	0.7128	NPC472258
Intermediate Similarity	0.7125	NPC135433
Intermediate Similarity	0.7125	NPC87099
Intermediate Similarity	0.7125	NPC158028
Intermediate Similarity	0.7125	NPC280135
Intermediate Similarity	0.7125	NPC1008
Intermediate Similarity	0.7125	NPC193578
Intermediate Similarity	0.7125	NPC226999
Intermediate Similarity	0.7125	NPC39799
Intermediate Similarity	0.7111	NPC470877
Intermediate Similarity	0.7105	NPC45756
Intermediate Similarity	0.7105	NPC88566
Intermediate Similarity	0.7097	NPC108339
Intermediate Similarity	0.7097	NPC256452
Intermediate Similarity	0.7089	NPC200936
Intermediate Similarity	0.7089	NPC473206
Intermediate Similarity	0.7045	NPC3210
Intermediate Similarity	0.7033	NPC121872
Intermediate Similarity	0.7033	NPC141139
Intermediate Similarity	0.7033	NPC74936
Intermediate Similarity	0.7033	NPC471307
Intermediate Similarity	0.7033	NPC159178
Intermediate Similarity	0.7033	NPC209764
Intermediate Similarity	0.7033	NPC78041
Intermediate Similarity	0.703	NPC65855
Intermediate Similarity	0.703	NPC292758
Intermediate Similarity	0.7027	NPC64270
Intermediate Similarity	0.7021	NPC471320
Intermediate Similarity	0.7021	NPC471319
Intermediate Similarity	0.7	NPC72670
Intermediate Similarity	0.7	NPC263385
Intermediate Similarity	0.7	NPC251490
Remote Similarity	0.6989	NPC474974
Remote Similarity	0.6974	NPC66517
Remote Similarity	0.6947	NPC311242
Remote Similarity	0.6941	NPC159661
Remote Similarity	0.6907	NPC316797
Remote Similarity	0.6905	NPC249018
Remote Similarity	0.6905	NPC9796
Remote Similarity	0.6905	NPC3190
Remote Similarity	0.6889	NPC471638
Remote Similarity	0.6883	NPC21211
Remote Similarity	0.6875	NPC322598
Remote Similarity	0.6875	NPC5324
Remote Similarity	0.6867	NPC307195
Remote Similarity	0.686	NPC315216
Remote Similarity	0.6835	NPC6107
Remote Similarity	0.6829	NPC1901
Remote Similarity	0.6809	NPC469330
Remote Similarity	0.6809	NPC71140
Remote Similarity	0.6809	NPC471309
Remote Similarity	0.6809	NPC7067
Remote Similarity	0.6786	NPC110264
Remote Similarity	0.6774	NPC245259
Remote Similarity	0.675	NPC22760
Remote Similarity	0.6747	NPC96835
Remote Similarity	0.6747	NPC258492
Remote Similarity	0.6744	NPC139901
Remote Similarity	0.6744	NPC151405
Remote Similarity	0.6744	NPC272260
Remote Similarity	0.6737	NPC58674
Remote Similarity	0.6737	NPC161972
Remote Similarity	0.6737	NPC303045
Remote Similarity	0.6735	NPC214200
Remote Similarity	0.6735	NPC228400
Remote Similarity	0.6709	NPC113837
Remote Similarity	0.6709	NPC289915
Remote Similarity	0.6707	NPC121708
Remote Similarity	0.6707	NPC125144
Remote Similarity	0.6706	NPC179726
Remote Similarity	0.6703	NPC53492
Remote Similarity	0.6667	NPC184030
Remote Similarity	0.6667	NPC297358
Remote Similarity	0.6667	NPC25565
Remote Similarity	0.6667	NPC164449
Remote Similarity	0.6628	NPC66270
Remote Similarity	0.6628	NPC255345
Remote Similarity	0.6628	NPC245896
Remote Similarity	0.6625	NPC52330
Remote Similarity	0.6623	NPC45255
Remote Similarity	0.6602	NPC77294
Remote Similarity	0.6598	NPC473501
Remote Similarity	0.6598	NPC475439
Remote Similarity	0.6598	NPC33168
Remote Similarity	0.6596	NPC226438
Remote Similarity	0.6582	NPC264470
Remote Similarity	0.6574	NPC470544
Remote Similarity	0.6569	NPC473498
Remote Similarity	0.6566	NPC155847
Remote Similarity	0.6566	NPC289381
Remote Similarity	0.6559	NPC176858
Remote Similarity	0.6556	NPC95429
Remote Similarity	0.6543	NPC311343
Remote Similarity	0.6542	NPC246904
Remote Similarity	0.6538	NPC158854
Remote Similarity	0.6535	NPC275467
Remote Similarity	0.6517	NPC121478
Remote Similarity	0.6517	NPC73637
Remote Similarity	0.6517	NPC475199
Remote Similarity	0.6517	NPC283012
Remote Similarity	0.6514	NPC313449
Remote Similarity	0.6514	NPC470545
Remote Similarity	0.6506	NPC74458
Remote Similarity	0.65	NPC329375
Remote Similarity	0.6494	NPC147578
Remote Similarity	0.6489	NPC191444
Remote Similarity	0.6489	NPC316108
Remote Similarity	0.6484	NPC475710
Remote Similarity	0.6481	NPC473573
Remote Similarity	0.6477	NPC50063
Remote Similarity	0.6471	NPC211551
Remote Similarity	0.6471	NPC143516
Remote Similarity	0.6463	NPC98880
Remote Similarity	0.6455	NPC470546
Remote Similarity	0.6455	NPC220698
Remote Similarity	0.6452	NPC262393
Remote Similarity	0.6449	NPC187036
Remote Similarity	0.6429	NPC212463
Remote Similarity	0.6429	NPC285679

Drug Structure

NPD4144 OpenBabel08211704332D 38 38 0 0 0 0 0 0 0 0999 V2000 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -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 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 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 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 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 3.0981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 -1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 19 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 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 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	281.21
ALogP	-0.0621
MLogP	3.55
XLogP	9
HDA	1
HBD	0
Rotatable Bonds	10
TPSA	3.24
RO5 Violation	1