NPASS drugs

Drug Information

Drug ID:	NPD3726
Drug Name:	Dicyclomine
Molecular Formula:	C19H35NO2
Canonical SMILES:	CCN(CCOC(=O)C1(CCCCC1)C1CCCCC1)CC
Standard InCHI:	InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3
Standard InCHIKey:	CURUTKGFNZGFSE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3726

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	61
0.1-0.2	1115
0.2-0.3	13338
0.3-0.4	7755
0.4-0.5	6905
0.5-0.6	1611
0.6-0.7	104
0.7-0.8	1
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	0.7042	NPC306750
Remote Similarity	0.6842	NPC178541
Remote Similarity	0.6757	NPC326651
Remote Similarity	0.6757	NPC325117
Remote Similarity	0.6757	NPC322319
Remote Similarity	0.6707	NPC474702
Remote Similarity	0.6667	NPC469940
Remote Similarity	0.6667	NPC478227
Remote Similarity	0.6623	NPC295788
Remote Similarity	0.6582	NPC475230
Remote Similarity	0.6579	NPC41542
Remote Similarity	0.6538	NPC477929
Remote Similarity	0.6506	NPC216090
Remote Similarity	0.6462	NPC249754
Remote Similarity	0.6447	NPC84562
Remote Similarity	0.642	NPC477934
Remote Similarity	0.642	NPC179858
Remote Similarity	0.6418	NPC305182
Remote Similarity	0.641	NPC319671
Remote Similarity	0.641	NPC476734
Remote Similarity	0.641	NPC469941
Remote Similarity	0.641	NPC252032
Remote Similarity	0.6375	NPC109510
Remote Similarity	0.6375	NPC208657
Remote Similarity	0.6341	NPC476601
Remote Similarity	0.6341	NPC471046
Remote Similarity	0.6341	NPC477932
Remote Similarity	0.6341	NPC477933
Remote Similarity	0.6341	NPC330017
Remote Similarity	0.6329	NPC91369
Remote Similarity	0.6316	NPC230047
Remote Similarity	0.6316	NPC19311
Remote Similarity	0.6308	NPC308301
Remote Similarity	0.6296	NPC55508
Remote Similarity	0.6282	NPC224700
Remote Similarity	0.6282	NPC320663
Remote Similarity	0.6265	NPC471151
Remote Similarity	0.6265	NPC477918
Remote Similarity	0.625	NPC197701
Remote Similarity	0.625	NPC72343
Remote Similarity	0.6238	NPC218602
Remote Similarity	0.6234	NPC42060
Remote Similarity	0.6222	NPC322966
Remote Similarity	0.6216	NPC478126
Remote Similarity	0.6216	NPC302188
Remote Similarity	0.6216	NPC204173
Remote Similarity	0.6203	NPC64466
Remote Similarity	0.619	NPC31031
Remote Similarity	0.619	NPC243594
Remote Similarity	0.6173	NPC279241
Remote Similarity	0.6173	NPC474755
Remote Similarity	0.6129	NPC469998
Remote Similarity	0.6125	NPC114640
Remote Similarity	0.6125	NPC126366
Remote Similarity	0.6125	NPC33267
Remote Similarity	0.6125	NPC477850
Remote Similarity	0.6125	NPC170963
Remote Similarity	0.6125	NPC324165
Remote Similarity	0.6125	NPC169976
Remote Similarity	0.6122	NPC287638
Remote Similarity	0.6122	NPC194750
Remote Similarity	0.6122	NPC233274
Remote Similarity	0.6119	NPC324793
Remote Similarity	0.6119	NPC477878
Remote Similarity	0.6118	NPC73013
Remote Similarity	0.6118	NPC471475
Remote Similarity	0.6105	NPC471843
Remote Similarity	0.6104	NPC306805
Remote Similarity	0.6104	NPC215987
Remote Similarity	0.6104	NPC469791
Remote Similarity	0.6098	NPC477930
Remote Similarity	0.6098	NPC167702
Remote Similarity	0.6098	NPC166797
Remote Similarity	0.6098	NPC96759
Remote Similarity	0.6098	NPC280026
Remote Similarity	0.6094	NPC203531
Remote Similarity	0.6094	NPC236579
Remote Similarity	0.6092	NPC47135
Remote Similarity	0.6087	NPC314084
Remote Similarity	0.6087	NPC312637
Remote Similarity	0.6081	NPC472020
Remote Similarity	0.6081	NPC226602
Remote Similarity	0.6081	NPC472019
Remote Similarity	0.6076	NPC469724
Remote Similarity	0.6076	NPC100917
Remote Similarity	0.6076	NPC31187
Remote Similarity	0.6076	NPC290445
Remote Similarity	0.6076	NPC281203
Remote Similarity	0.6076	NPC36616
Remote Similarity	0.6071	NPC477145
Remote Similarity	0.6071	NPC473741
Remote Similarity	0.6071	NPC474404
Remote Similarity	0.6049	NPC54460
Remote Similarity	0.6047	NPC170038
Remote Similarity	0.6047	NPC472853
Remote Similarity	0.6047	NPC261616
Remote Similarity	0.6026	NPC477931
Remote Similarity	0.6026	NPC268736
Remote Similarity	0.6024	NPC212733
Remote Similarity	0.602	NPC474348
Remote Similarity	0.6	NPC4827
Remote Similarity	0.6	NPC472021
Remote Similarity	0.6	NPC476732
Remote Similarity	0.6	NPC199965
Remote Similarity	0.6	NPC474962
Remote Similarity	0.5979	NPC220111
Remote Similarity	0.5977	NPC280781
Remote Similarity	0.5977	NPC48756
Remote Similarity	0.5977	NPC229584
Remote Similarity	0.5977	NPC474870
Remote Similarity	0.5977	NPC474955
Remote Similarity	0.5977	NPC58631
Remote Similarity	0.5977	NPC271572
Remote Similarity	0.5977	NPC14203
Remote Similarity	0.5976	NPC474123
Remote Similarity	0.5976	NPC43219
Remote Similarity	0.5976	NPC248567
Remote Similarity	0.597	NPC21844
Remote Similarity	0.5952	NPC4209
Remote Similarity	0.5952	NPC476985
Remote Similarity	0.5952	NPC474020
Remote Similarity	0.5952	NPC92489
Remote Similarity	0.5952	NPC474316
Remote Similarity	0.5952	NPC475744
Remote Similarity	0.5949	NPC476928
Remote Similarity	0.5949	NPC474221
Remote Similarity	0.5949	NPC469868
Remote Similarity	0.5949	NPC130459
Remote Similarity	0.5949	NPC478180
Remote Similarity	0.5949	NPC472984
Remote Similarity	0.5943	NPC145501
Remote Similarity	0.593	NPC327674
Remote Similarity	0.593	NPC80891
Remote Similarity	0.593	NPC118987
Remote Similarity	0.593	NPC474754
Remote Similarity	0.593	NPC201276
Remote Similarity	0.5926	NPC108131
Remote Similarity	0.5915	NPC72722
Remote Similarity	0.5914	NPC476019
Remote Similarity	0.5909	NPC100366
Remote Similarity	0.5909	NPC61107
Remote Similarity	0.5909	NPC47363
Remote Similarity	0.5909	NPC164289
Remote Similarity	0.5909	NPC102156
Remote Similarity	0.5909	NPC148740
Remote Similarity	0.5909	NPC287231
Remote Similarity	0.5909	NPC477935
Remote Similarity	0.5909	NPC289486
Remote Similarity	0.5909	NPC242771
Remote Similarity	0.5909	NPC311642
Remote Similarity	0.5909	NPC477936
Remote Similarity	0.5909	NPC13494
Remote Similarity	0.5904	NPC86064
Remote Similarity	0.5897	NPC157518
Remote Similarity	0.5897	NPC476330
Remote Similarity	0.5882	NPC477919
Remote Similarity	0.5882	NPC143133
Remote Similarity	0.5882	NPC298168
Remote Similarity	0.5882	NPC143250
Remote Similarity	0.5882	NPC317913
Remote Similarity	0.5882	NPC207010
Remote Similarity	0.5882	NPC180199
Remote Similarity	0.5882	NPC307865
Remote Similarity	0.5875	NPC180777
Remote Similarity	0.5875	NPC470956
Remote Similarity	0.5875	NPC474954
Remote Similarity	0.5875	NPC478228
Remote Similarity	0.5875	NPC103647
Remote Similarity	0.5875	NPC260319
Remote Similarity	0.5875	NPC2568
Remote Similarity	0.5867	NPC470363
Remote Similarity	0.5862	NPC1882
Remote Similarity	0.5862	NPC134227
Remote Similarity	0.5862	NPC476265
Remote Similarity	0.5862	NPC474956
Remote Similarity	0.5862	NPC125366
Remote Similarity	0.5862	NPC274522
Remote Similarity	0.5857	NPC291724
Remote Similarity	0.5857	NPC274261
Remote Similarity	0.5844	NPC235788
Remote Similarity	0.5843	NPC170862
Remote Similarity	0.5843	NPC323180
Remote Similarity	0.5843	NPC15821
Remote Similarity	0.5843	NPC471037
Remote Similarity	0.5833	NPC319589
Remote Similarity	0.5833	NPC472311
Remote Similarity	0.5821	NPC314679
Remote Similarity	0.5821	NPC282440
Remote Similarity	0.5814	NPC472608
Remote Similarity	0.5814	NPC329117
Remote Similarity	0.5814	NPC324700
Remote Similarity	0.5814	NPC473984
Remote Similarity	0.5814	NPC224802
Remote Similarity	0.5814	NPC80089
Remote Similarity	0.5814	NPC34046
Remote Similarity	0.5814	NPC63020
Remote Similarity	0.5814	NPC239098
Remote Similarity	0.5814	NPC26029
Remote Similarity	0.5814	NPC185465
Remote Similarity	0.5814	NPC171426

Drug Structure

NPD3726 OpenBabel08211703112D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.9668 3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0973 2.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 0.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 -1.2175 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 -0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 -1.6002 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 1.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 1.2175 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 0.1305 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 1.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 1.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 1.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001118
DrugBank	DB00804
ChEMBL	CHEMBL1123
IUPHAR/BPS	355
PharmaGKB	PA164744928
KEGG Drug
PubChem CID	3042
ChEBI	4514
CAS Number	77-19-0

Drug Properties

Molecular Weight	309.27
ALogP	-1.1172
MLogP	3.22
XLogP	5.498
HDA	3
HBD	0
Rotatable Bonds	10
TPSA	29.54
RO5 Violation	1