NPASS drugs

Drug Information

Drug ID:	NPD7437
Drug Name:	Diphenoxylate
Molecular Formula:	C30H32N2O2
Canonical SMILES:	CCOC(=O)C1(CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N)c1ccccc1
Standard InCHI:	InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
Standard InCHIKey:	HYPPXZBJBPSRLK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7437

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	97
0.1-0.2	675
0.2-0.3	1766
0.3-0.4	6442
0.4-0.5	16113
0.5-0.6	5317
0.6-0.7	454
0.7-0.8	24
0.8-0.85	1
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	0.886	NPC158854
Intermediate Similarity	0.803	NPC313663
Intermediate Similarity	0.7538	NPC291027
Intermediate Similarity	0.7538	NPC169485
Intermediate Similarity	0.7538	NPC84281
Intermediate Similarity	0.7538	NPC317474
Intermediate Similarity	0.7538	NPC213126
Intermediate Similarity	0.7313	NPC136453
Intermediate Similarity	0.7286	NPC316906
Intermediate Similarity	0.7281	NPC9822
Intermediate Similarity	0.7259	NPC71933
Intermediate Similarity	0.7259	NPC105114
Intermediate Similarity	0.7259	NPC239990
Intermediate Similarity	0.7259	NPC89923
Intermediate Similarity	0.7259	NPC152850
Intermediate Similarity	0.7153	NPC69496
Intermediate Similarity	0.7111	NPC474847
Intermediate Similarity	0.7101	NPC157311
Intermediate Similarity	0.7059	NPC65310
Intermediate Similarity	0.705	NPC8761
Intermediate Similarity	0.705	NPC44805
Intermediate Similarity	0.7037	NPC285394
Intermediate Similarity	0.7016	NPC167336
Intermediate Similarity	0.7015	NPC26285
Intermediate Similarity	0.7	NPC245836
Intermediate Similarity	0.7	NPC233910
Remote Similarity	0.6985	NPC4974
Remote Similarity	0.6942	NPC322598
Remote Similarity	0.693	NPC294134
Remote Similarity	0.6929	NPC246913
Remote Similarity	0.6885	NPC221825
Remote Similarity	0.6884	NPC210950
Remote Similarity	0.6884	NPC199738
Remote Similarity	0.688	NPC473418
Remote Similarity	0.688	NPC476198
Remote Similarity	0.6825	NPC94751
Remote Similarity	0.6825	NPC142326
Remote Similarity	0.6797	NPC292758
Remote Similarity	0.6797	NPC65855
Remote Similarity	0.6754	NPC288903
Remote Similarity	0.6742	NPC473573
Remote Similarity	0.6736	NPC478140
Remote Similarity	0.6721	NPC226041
Remote Similarity	0.6721	NPC270654
Remote Similarity	0.6691	NPC316896
Remote Similarity	0.669	NPC281104
Remote Similarity	0.6667	NPC161069
Remote Similarity	0.6667	NPC323103
Remote Similarity	0.6642	NPC45794
Remote Similarity	0.6638	NPC475710
Remote Similarity	0.6622	NPC475128
Remote Similarity	0.6613	NPC7435
Remote Similarity	0.6613	NPC476042
Remote Similarity	0.6609	NPC270507
Remote Similarity	0.6593	NPC310467
Remote Similarity	0.6589	NPC469636
Remote Similarity	0.656	NPC136810
Remote Similarity	0.656	NPC133809
Remote Similarity	0.656	NPC128248
Remote Similarity	0.6555	NPC231591
Remote Similarity	0.6547	NPC473938
Remote Similarity	0.6525	NPC322387
Remote Similarity	0.6522	NPC103387
Remote Similarity	0.6519	NPC169328
Remote Similarity	0.6515	NPC469547
Remote Similarity	0.6512	NPC21929
Remote Similarity	0.651	NPC471516
Remote Similarity	0.6507	NPC127741
Remote Similarity	0.65	NPC274455
Remote Similarity	0.65	NPC70940
Remote Similarity	0.65	NPC84288
Remote Similarity	0.65	NPC86670
Remote Similarity	0.65	NPC47667
Remote Similarity	0.6496	NPC478015
Remote Similarity	0.6496	NPC478014
Remote Similarity	0.6496	NPC190663
Remote Similarity	0.6496	NPC478016
Remote Similarity	0.6491	NPC121800
Remote Similarity	0.649	NPC260194
Remote Similarity	0.649	NPC138775
Remote Similarity	0.6489	NPC319579
Remote Similarity	0.6484	NPC471186
Remote Similarity	0.6479	NPC111428
Remote Similarity	0.6478	NPC476750
Remote Similarity	0.6467	NPC473922
Remote Similarity	0.6454	NPC470765
Remote Similarity	0.6449	NPC314192
Remote Similarity	0.6447	NPC473541
Remote Similarity	0.6439	NPC280789
Remote Similarity	0.6439	NPC79496
Remote Similarity	0.6434	NPC45033
Remote Similarity	0.6433	NPC29285
Remote Similarity	0.6429	NPC42211
Remote Similarity	0.6429	NPC316797
Remote Similarity	0.6423	NPC172925
Remote Similarity	0.6423	NPC202015
Remote Similarity	0.6419	NPC153007
Remote Similarity	0.6418	NPC221275
Remote Similarity	0.6418	NPC33742
Remote Similarity	0.6415	NPC73644
Remote Similarity	0.6408	NPC470753
Remote Similarity	0.6408	NPC473220
Remote Similarity	0.6405	NPC94602
Remote Similarity	0.6404	NPC170484
Remote Similarity	0.6403	NPC160493
Remote Similarity	0.64	NPC271475
Remote Similarity	0.6397	NPC228318
Remote Similarity	0.6391	NPC128368
Remote Similarity	0.6385	NPC470007
Remote Similarity	0.6383	NPC79698
Remote Similarity	0.638	NPC476749
Remote Similarity	0.6377	NPC473243
Remote Similarity	0.6377	NPC243059
Remote Similarity	0.6377	NPC80150
Remote Similarity	0.6377	NPC280827
Remote Similarity	0.6369	NPC161827
Remote Similarity	0.6369	NPC473297
Remote Similarity	0.6364	NPC240108
Remote Similarity	0.6364	NPC81092
Remote Similarity	0.6364	NPC155506
Remote Similarity	0.6364	NPC95126
Remote Similarity	0.6364	NPC159767
Remote Similarity	0.6364	NPC473322
Remote Similarity	0.6364	NPC103605
Remote Similarity	0.6364	NPC475002
Remote Similarity	0.6364	NPC213156
Remote Similarity	0.6357	NPC269457
Remote Similarity	0.6357	NPC67043
Remote Similarity	0.6349	NPC12730
Remote Similarity	0.6349	NPC118343
Remote Similarity	0.6345	NPC257390
Remote Similarity	0.6343	NPC35850
Remote Similarity	0.6343	NPC276949
Remote Similarity	0.6343	NPC471721
Remote Similarity	0.6338	NPC275576
Remote Similarity	0.6333	NPC329064
Remote Similarity	0.6328	NPC329556
Remote Similarity	0.6327	NPC474811
Remote Similarity	0.6327	NPC151706
Remote Similarity	0.6327	NPC474855
Remote Similarity	0.6327	NPC79465
Remote Similarity	0.6327	NPC76785
Remote Similarity	0.6327	NPC49577
Remote Similarity	0.6327	NPC90194
Remote Similarity	0.6327	NPC273907
Remote Similarity	0.6327	NPC118099
Remote Similarity	0.6327	NPC474787
Remote Similarity	0.6327	NPC260045
Remote Similarity	0.6327	NPC476102
Remote Similarity	0.6327	NPC293377
Remote Similarity	0.6327	NPC475598
Remote Similarity	0.6327	NPC473360
Remote Similarity	0.6327	NPC9687
Remote Similarity	0.6327	NPC475318
Remote Similarity	0.6325	NPC285773
Remote Similarity	0.6325	NPC44830
Remote Similarity	0.6324	NPC212891
Remote Similarity	0.6324	NPC242764
Remote Similarity	0.6324	NPC105141
Remote Similarity	0.632	NPC103048
Remote Similarity	0.6316	NPC270699
Remote Similarity	0.6316	NPC82899
Remote Similarity	0.6312	NPC328107
Remote Similarity	0.6311	NPC86987
Remote Similarity	0.6309	NPC239762
Remote Similarity	0.6309	NPC163392
Remote Similarity	0.6308	NPC474111
Remote Similarity	0.6308	NPC329705
Remote Similarity	0.6301	NPC244866
Remote Similarity	0.6299	NPC473325
Remote Similarity	0.6299	NPC264728
Remote Similarity	0.6299	NPC225079
Remote Similarity	0.6296	NPC472164
Remote Similarity	0.6294	NPC169913
Remote Similarity	0.6289	NPC153694
Remote Similarity	0.6289	NPC211525
Remote Similarity	0.6288	NPC93084
Remote Similarity	0.6288	NPC251854
Remote Similarity	0.6277	NPC469574
Remote Similarity	0.6277	NPC470545
Remote Similarity	0.6276	NPC255447
Remote Similarity	0.6275	NPC145113
Remote Similarity	0.6275	NPC475578
Remote Similarity	0.627	NPC78701
Remote Similarity	0.627	NPC35448
Remote Similarity	0.6269	NPC474584
Remote Similarity	0.6268	NPC295664
Remote Similarity	0.6267	NPC150712
Remote Similarity	0.6259	NPC45777
Remote Similarity	0.6259	NPC477061
Remote Similarity	0.625	NPC148468
Remote Similarity	0.625	NPC310403
Remote Similarity	0.625	NPC51448
Remote Similarity	0.625	NPC165726
Remote Similarity	0.625	NPC63210
Remote Similarity	0.625	NPC263709
Remote Similarity	0.625	NPC97380
Remote Similarity	0.625	NPC243673
Remote Similarity	0.625	NPC115797
Remote Similarity	0.625	NPC213969

Drug Structure

NPD7437 OpenBabel08211712022D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.3893 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 0.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1882 1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 -0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 -2.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 -2.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 34 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 27 2 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 21 32 1 0 0 0 0 22 32 1 0 0 0 0 23 32 1 0 0 0 0 24 30 1 0 0 0 0 24 31 3 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001136
DrugBank	DB01081
ChEMBL	CHEMBL1201294
IUPHAR/BPS	7164
PharmaGKB	PA164746539
KEGG Drug	D00301
PubChem CID	13505
ChEBI	4639
CAS Number	915-30-0

Drug Properties

Molecular Weight	452.25
ALogP	0.3715
MLogP	4.32
XLogP	10.148
HDA	4
HBD	0
Rotatable Bonds	10
TPSA	53.33
RO5 Violation	1