NPASS drugs

Drug Information

Drug ID:	NPD6385
Drug Name:	Mebeverine Hydrochloride
Molecular Formula:	C25H35NO5.ClH
Canonical SMILES:	COc1ccc(cc1)CC(N(CCCCOC(=O)c1ccc(c(c1)OC)OC)CC)C.Cl
Standard InCHI:	InChI=1S/C25H35NO5.ClH/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5;/h9-14,18-19H,6-8,15-17H2,1-5H3;1H
Standard InCHIKey:	PLGQWYOULXPJRE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6385

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	152
0.1-0.2	906
0.2-0.3	2592
0.3-0.4	6958
0.4-0.5	5704
0.5-0.6	3720
0.6-0.7	8899
0.7-0.8	1926
0.8-0.85	29
0.85-0.9	4
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	0.8782	NPC26353
High Similarity	0.8758	NPC329992
High Similarity	0.8734	NPC35345
High Similarity	0.8562	NPC474858
Intermediate Similarity	0.8494	NPC473562
Intermediate Similarity	0.8466	NPC227683
Intermediate Similarity	0.8424	NPC35680
Intermediate Similarity	0.8373	NPC329816
Intermediate Similarity	0.8301	NPC473090
Intermediate Similarity	0.8264	NPC154275
Intermediate Similarity	0.8182	NPC469978
Intermediate Similarity	0.8148	NPC153631
Intermediate Similarity	0.8141	NPC153620
Intermediate Similarity	0.8141	NPC24257
Intermediate Similarity	0.814	NPC141440
Intermediate Similarity	0.8121	NPC288743
Intermediate Similarity	0.8105	NPC138438
Intermediate Similarity	0.8105	NPC326065
Intermediate Similarity	0.8105	NPC908
Intermediate Similarity	0.8089	NPC472969
Intermediate Similarity	0.8089	NPC469539
Intermediate Similarity	0.8089	NPC469540
Intermediate Similarity	0.8089	NPC470088
Intermediate Similarity	0.8081	NPC162694
Intermediate Similarity	0.8077	NPC213482
Intermediate Similarity	0.8067	NPC311339
Intermediate Similarity	0.8065	NPC469615
Intermediate Similarity	0.8041	NPC285776
Intermediate Similarity	0.8038	NPC476394
Intermediate Similarity	0.8038	NPC98809
Intermediate Similarity	0.8025	NPC329640
Intermediate Similarity	0.8013	NPC469683
Intermediate Similarity	0.8	NPC94499
Intermediate Similarity	0.7987	NPC473091
Intermediate Similarity	0.7975	NPC158900
Intermediate Similarity	0.7965	NPC475566
Intermediate Similarity	0.7937	NPC58661
Intermediate Similarity	0.7919	NPC18306
Intermediate Similarity	0.7919	NPC299010
Intermediate Similarity	0.7917	NPC303581
Intermediate Similarity	0.7917	NPC67978
Intermediate Similarity	0.7911	NPC214239
Intermediate Similarity	0.7911	NPC153644
Intermediate Similarity	0.791	NPC33256
Intermediate Similarity	0.7904	NPC86469
Intermediate Similarity	0.7888	NPC75695
Intermediate Similarity	0.7885	NPC28326
Intermediate Similarity	0.7881	NPC283823
Intermediate Similarity	0.7881	NPC159418
Intermediate Similarity	0.7875	NPC474305
Intermediate Similarity	0.7875	NPC119669
Intermediate Similarity	0.7862	NPC182119
Intermediate Similarity	0.7857	NPC470962
Intermediate Similarity	0.7848	NPC30890
Intermediate Similarity	0.7848	NPC287495
Intermediate Similarity	0.7848	NPC9370
Intermediate Similarity	0.784	NPC308555
Intermediate Similarity	0.784	NPC137813
Intermediate Similarity	0.7829	NPC37065
Intermediate Similarity	0.7826	NPC243891
Intermediate Similarity	0.7824	NPC308267
Intermediate Similarity	0.7821	NPC70290
Intermediate Similarity	0.7821	NPC73020
Intermediate Similarity	0.7821	NPC215098
Intermediate Similarity	0.7821	NPC124302
Intermediate Similarity	0.7821	NPC14622
Intermediate Similarity	0.7821	NPC83019
Intermediate Similarity	0.7821	NPC46744
Intermediate Similarity	0.7815	NPC111888
Intermediate Similarity	0.7812	NPC474306
Intermediate Similarity	0.7812	NPC475848
Intermediate Similarity	0.7791	NPC469888
Intermediate Similarity	0.7791	NPC186507
Intermediate Similarity	0.7785	NPC2596
Intermediate Similarity	0.7784	NPC329717
Intermediate Similarity	0.7778	NPC267091
Intermediate Similarity	0.7778	NPC134905
Intermediate Similarity	0.7778	NPC36130
Intermediate Similarity	0.7765	NPC204580
Intermediate Similarity	0.7764	NPC300983
Intermediate Similarity	0.7758	NPC76458
Intermediate Similarity	0.7758	NPC226759
Intermediate Similarity	0.7758	NPC82733
Intermediate Similarity	0.7744	NPC10205
Intermediate Similarity	0.7744	NPC222185
Intermediate Similarity	0.7744	NPC254163
Intermediate Similarity	0.7742	NPC284409
Intermediate Similarity	0.7742	NPC44573
Intermediate Similarity	0.7736	NPC136278
Intermediate Similarity	0.7735	NPC120671
Intermediate Similarity	0.7735	NPC226652
Intermediate Similarity	0.7735	NPC314100
Intermediate Similarity	0.7735	NPC72788
Intermediate Similarity	0.773	NPC169742
Intermediate Similarity	0.7727	NPC77955
Intermediate Similarity	0.7724	NPC471877
Intermediate Similarity	0.7724	NPC225245
Intermediate Similarity	0.7722	NPC46161
Intermediate Similarity	0.7722	NPC239608
Intermediate Similarity	0.7722	NPC17760
Intermediate Similarity	0.7718	NPC223807
Intermediate Similarity	0.7717	NPC476500
Intermediate Similarity	0.7712	NPC155098
Intermediate Similarity	0.7707	NPC58229
Intermediate Similarity	0.7707	NPC46180
Intermediate Similarity	0.7706	NPC254053
Intermediate Similarity	0.7703	NPC473626
Intermediate Similarity	0.7702	NPC478189
Intermediate Similarity	0.7697	NPC261484
Intermediate Similarity	0.7697	NPC266425
Intermediate Similarity	0.7697	NPC471405
Intermediate Similarity	0.7692	NPC288452
Intermediate Similarity	0.7692	NPC289690
Intermediate Similarity	0.7688	NPC216314
Intermediate Similarity	0.7688	NPC27887
Intermediate Similarity	0.7688	NPC195919
Intermediate Similarity	0.7688	NPC120924
Intermediate Similarity	0.7687	NPC474691
Intermediate Similarity	0.7687	NPC279379
Intermediate Similarity	0.7683	NPC194095
Intermediate Similarity	0.7683	NPC327032
Intermediate Similarity	0.7683	NPC191046
Intermediate Similarity	0.7673	NPC113089
Intermediate Similarity	0.7673	NPC213900
Intermediate Similarity	0.7673	NPC293201
Intermediate Similarity	0.7669	NPC470708
Intermediate Similarity	0.7662	NPC95485
Intermediate Similarity	0.7662	NPC88065
Intermediate Similarity	0.7662	NPC211386
Intermediate Similarity	0.7662	NPC89504
Intermediate Similarity	0.7658	NPC185607
Intermediate Similarity	0.7654	NPC474648
Intermediate Similarity	0.7651	NPC472860
Intermediate Similarity	0.765	NPC2173
Intermediate Similarity	0.765	NPC202771
Intermediate Similarity	0.765	NPC328700
Intermediate Similarity	0.765	NPC119818
Intermediate Similarity	0.764	NPC294972
Intermediate Similarity	0.764	NPC205522
Intermediate Similarity	0.7639	NPC277460
Intermediate Similarity	0.7636	NPC145425
Intermediate Similarity	0.7635	NPC30216
Intermediate Similarity	0.7632	NPC118419
Intermediate Similarity	0.763	NPC121400
Intermediate Similarity	0.7628	NPC233780
Intermediate Similarity	0.7625	NPC98356
Intermediate Similarity	0.7625	NPC471590
Intermediate Similarity	0.7619	NPC309335
Intermediate Similarity	0.7619	NPC296540
Intermediate Similarity	0.7616	NPC94810
Intermediate Similarity	0.7616	NPC226855
Intermediate Similarity	0.7613	NPC90431
Intermediate Similarity	0.761	NPC70853
Intermediate Similarity	0.761	NPC9966
Intermediate Similarity	0.761	NPC50954
Intermediate Similarity	0.7607	NPC62354
Intermediate Similarity	0.7605	NPC68619
Intermediate Similarity	0.7605	NPC15764
Intermediate Similarity	0.7603	NPC295317
Intermediate Similarity	0.76	NPC172403
Intermediate Similarity	0.7597	NPC45404
Intermediate Similarity	0.7597	NPC11147
Intermediate Similarity	0.7593	NPC111785
Intermediate Similarity	0.7593	NPC10304
Intermediate Similarity	0.7593	NPC183236
Intermediate Similarity	0.7593	NPC63256
Intermediate Similarity	0.7593	NPC107636
Intermediate Similarity	0.759	NPC257277
Intermediate Similarity	0.7582	NPC153453
Intermediate Similarity	0.7578	NPC165389
Intermediate Similarity	0.7578	NPC40818
Intermediate Similarity	0.7578	NPC215932
Intermediate Similarity	0.7578	NPC106461
Intermediate Similarity	0.7578	NPC110639
Intermediate Similarity	0.7578	NPC14958
Intermediate Similarity	0.7576	NPC62051
Intermediate Similarity	0.7572	NPC222524
Intermediate Similarity	0.7572	NPC241704
Intermediate Similarity	0.7566	NPC66905
Intermediate Similarity	0.7564	NPC125417
Intermediate Similarity	0.7564	NPC25305
Intermediate Similarity	0.7564	NPC110899
Intermediate Similarity	0.7564	NPC112068
Intermediate Similarity	0.7564	NPC95679
Intermediate Similarity	0.7562	NPC182842
Intermediate Similarity	0.7562	NPC207732
Intermediate Similarity	0.7562	NPC27106
Intermediate Similarity	0.7562	NPC113397
Intermediate Similarity	0.7562	NPC275278
Intermediate Similarity	0.7561	NPC474170
Intermediate Similarity	0.7561	NPC151425
Intermediate Similarity	0.7561	NPC124842
Intermediate Similarity	0.7561	NPC472535
Intermediate Similarity	0.7561	NPC118332
Intermediate Similarity	0.7561	NPC474663
Intermediate Similarity	0.7561	NPC474388
Intermediate Similarity	0.7561	NPC198615
Intermediate Similarity	0.756	NPC239966
Intermediate Similarity	0.756	NPC203020
Intermediate Similarity	0.756	NPC139876

Drug Structure

NPD6385 OpenBabel08211709092D 32 32 0 0 1 0 0 0 0 0999 V2000 10.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 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 8.2942 -5.0000 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 7.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.5000 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 8.2942 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 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 9.1603 -5.5000 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 3.0981 -2.0000 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 8.2942 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 -3.8184 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 19 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 20 2 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 31 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	429.25
ALogP	-0.3701
MLogP	3.55
XLogP	5.107
HDA	3
HBD	0
Rotatable Bonds	19
TPSA	57.23
RO5 Violation	2