NPASS drugs

Drug Information

Drug ID:	NPD5576
Drug Name:	Solifenacin Succinate
Molecular Formula:	C23H26N2O2.C4H6O4
Canonical SMILES:	O=C(N1CCc2c([C@@H]1c1ccccc1)cccc2)O[C@H]1CN2CCC1CC2.OC(=O)CCC(=O)O
Standard InCHI:	InChI=1S/C23H26N2O2.C4H6O4/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19;5-3(6)1-2-4(7)8/h1-9,18,21-22H,10-16H2;1-2H2,(H,5,6)(H,7,8)/t21-,22-;/m0./s1
Standard InCHIKey:	RXZMMZZRUPYENV-VROPFNGYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5576

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	106
0.1-0.2	903
0.2-0.3	4197
0.3-0.4	14393
0.4-0.5	9254
0.5-0.6	1831
0.6-0.7	203
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	1.0	NPC314192
Intermediate Similarity	0.7368	NPC470926
Intermediate Similarity	0.7034	NPC329430
Remote Similarity	0.6967	NPC239854
Remote Similarity	0.6934	NPC105114
Remote Similarity	0.6934	NPC152850
Remote Similarity	0.6934	NPC89923
Remote Similarity	0.6934	NPC71933
Remote Similarity	0.6934	NPC239990
Remote Similarity	0.6861	NPC136453
Remote Similarity	0.68	NPC473418
Remote Similarity	0.6786	NPC157311
Remote Similarity	0.6744	NPC269340
Remote Similarity	0.6738	NPC44805
Remote Similarity	0.6738	NPC8761
Remote Similarity	0.6667	NPC104070
Remote Similarity	0.6667	NPC478140
Remote Similarity	0.6589	NPC292758
Remote Similarity	0.6589	NPC65855
Remote Similarity	0.6535	NPC474695
Remote Similarity	0.6525	NPC40488
Remote Similarity	0.6496	NPC475915
Remote Similarity	0.6466	NPC246904
Remote Similarity	0.6463	NPC239762
Remote Similarity	0.6463	NPC163392
Remote Similarity	0.6456	NPC73644
Remote Similarity	0.6441	NPC305602
Remote Similarity	0.6441	NPC17497
Remote Similarity	0.6429	NPC79698
Remote Similarity	0.6423	NPC316582
Remote Similarity	0.6423	NPC326232
Remote Similarity	0.6414	NPC313352
Remote Similarity	0.6406	NPC167336
Remote Similarity	0.6395	NPC77992
Remote Similarity	0.6393	NPC474974
Remote Similarity	0.6376	NPC161069
Remote Similarity	0.637	NPC470544
Remote Similarity	0.6357	NPC307020
Remote Similarity	0.6356	NPC258046
Remote Similarity	0.6336	NPC158854
Remote Similarity	0.6331	NPC84281
Remote Similarity	0.6331	NPC291027
Remote Similarity	0.6331	NPC169485
Remote Similarity	0.6331	NPC213126
Remote Similarity	0.6331	NPC317474
Remote Similarity	0.6329	NPC187022
Remote Similarity	0.6329	NPC80129
Remote Similarity	0.6327	NPC127741
Remote Similarity	0.6324	NPC470545
Remote Similarity	0.6299	NPC291610
Remote Similarity	0.6296	NPC473573
Remote Similarity	0.6296	NPC101139
Remote Similarity	0.6279	NPC476198
Remote Similarity	0.6277	NPC228515
Remote Similarity	0.6277	NPC470546
Remote Similarity	0.6276	NPC473962
Remote Similarity	0.6267	NPC22082
Remote Similarity	0.6267	NPC186284
Remote Similarity	0.626	NPC322040
Remote Similarity	0.6258	NPC7467
Remote Similarity	0.625	NPC128019
Remote Similarity	0.625	NPC69496
Remote Similarity	0.625	NPC476567
Remote Similarity	0.625	NPC136860
Remote Similarity	0.6233	NPC233910
Remote Similarity	0.6233	NPC245836
Remote Similarity	0.622	NPC316797
Remote Similarity	0.6214	NPC252878
Remote Similarity	0.6212	NPC24777
Remote Similarity	0.6209	NPC116519
Remote Similarity	0.6209	NPC138775
Remote Similarity	0.6207	NPC126458
Remote Similarity	0.6196	NPC472114
Remote Similarity	0.6196	NPC472115
Remote Similarity	0.6194	NPC16107
Remote Similarity	0.6194	NPC144863
Remote Similarity	0.6194	NPC106295
Remote Similarity	0.6194	NPC51957
Remote Similarity	0.6194	NPC476144
Remote Similarity	0.6194	NPC210437
Remote Similarity	0.619	NPC322598
Remote Similarity	0.6187	NPC45777
Remote Similarity	0.6187	NPC477061
Remote Similarity	0.6186	NPC169016
Remote Similarity	0.6184	NPC209509
Remote Similarity	0.6176	NPC256288
Remote Similarity	0.6176	NPC220961
Remote Similarity	0.617	NPC46427
Remote Similarity	0.6169	NPC472100
Remote Similarity	0.6168	NPC475427
Remote Similarity	0.6164	NPC246079
Remote Similarity	0.6159	NPC220698
Remote Similarity	0.6159	NPC169743
Remote Similarity	0.6159	NPC314682
Remote Similarity	0.6154	NPC252794
Remote Similarity	0.6149	NPC474787
Remote Similarity	0.6149	NPC151706
Remote Similarity	0.6149	NPC76785
Remote Similarity	0.6149	NPC474855
Remote Similarity	0.6149	NPC476102
Remote Similarity	0.6149	NPC9687
Remote Similarity	0.6149	NPC475598
Remote Similarity	0.6149	NPC273907
Remote Similarity	0.6149	NPC49577
Remote Similarity	0.6149	NPC475318
Remote Similarity	0.6149	NPC293377
Remote Similarity	0.6149	NPC118099
Remote Similarity	0.6149	NPC79465
Remote Similarity	0.6149	NPC260045
Remote Similarity	0.6149	NPC474811
Remote Similarity	0.6149	NPC90194
Remote Similarity	0.6144	NPC262077
Remote Similarity	0.6143	NPC71684
Remote Similarity	0.614	NPC2933
Remote Similarity	0.6139	NPC478076
Remote Similarity	0.6135	NPC472106
Remote Similarity	0.6125	NPC113946
Remote Similarity	0.6122	NPC313663
Remote Similarity	0.6118	NPC213206
Remote Similarity	0.6118	NPC188163
Remote Similarity	0.6118	NPC328750
Remote Similarity	0.6118	NPC475128
Remote Similarity	0.6118	NPC474915
Remote Similarity	0.6115	NPC92541
Remote Similarity	0.6115	NPC473341
Remote Similarity	0.6115	NPC122590
Remote Similarity	0.6111	NPC472120
Remote Similarity	0.6111	NPC472101
Remote Similarity	0.6111	NPC311242
Remote Similarity	0.6107	NPC471265
Remote Similarity	0.6107	NPC68865
Remote Similarity	0.6107	NPC471264
Remote Similarity	0.6105	NPC259626
Remote Similarity	0.6105	NPC476095
Remote Similarity	0.6103	NPC33742
Remote Similarity	0.6102	NPC119677
Remote Similarity	0.6094	NPC228400
Remote Similarity	0.6094	NPC214200
Remote Similarity	0.6094	NPC474582
Remote Similarity	0.6093	NPC263493
Remote Similarity	0.6093	NPC269398
Remote Similarity	0.609	NPC109787
Remote Similarity	0.6087	NPC471527
Remote Similarity	0.6087	NPC146288
Remote Similarity	0.6087	NPC469461
Remote Similarity	0.6087	NPC247639
Remote Similarity	0.6087	NPC25084
Remote Similarity	0.6084	NPC474847
Remote Similarity	0.6071	NPC476990
Remote Similarity	0.6069	NPC469666
Remote Similarity	0.6069	NPC473615
Remote Similarity	0.6067	NPC178662
Remote Similarity	0.6067	NPC470884
Remote Similarity	0.6067	NPC98424
Remote Similarity	0.6067	NPC92784
Remote Similarity	0.6067	NPC476133
Remote Similarity	0.6065	NPC105717
Remote Similarity	0.6062	NPC29285
Remote Similarity	0.6061	NPC284183
Remote Similarity	0.6061	NPC4138
Remote Similarity	0.6061	NPC121275
Remote Similarity	0.6061	NPC469462
Remote Similarity	0.6056	NPC474082
Remote Similarity	0.6056	NPC175726
Remote Similarity	0.6054	NPC325479
Remote Similarity	0.6054	NPC246913
Remote Similarity	0.6053	NPC139326
Remote Similarity	0.6053	NPC271642
Remote Similarity	0.6048	NPC476425
Remote Similarity	0.6048	NPC473743
Remote Similarity	0.6048	NPC214626
Remote Similarity	0.6048	NPC251212
Remote Similarity	0.6048	NPC139085
Remote Similarity	0.6048	NPC473661
Remote Similarity	0.6043	NPC310467
Remote Similarity	0.6037	NPC475420
Remote Similarity	0.6034	NPC229484
Remote Similarity	0.6029	NPC35850
Remote Similarity	0.6029	NPC276949
Remote Similarity	0.6028	NPC202521
Remote Similarity	0.6027	NPC179224
Remote Similarity	0.6026	NPC212799
Remote Similarity	0.6026	NPC307357
Remote Similarity	0.6026	NPC46098
Remote Similarity	0.6026	NPC268841
Remote Similarity	0.6025	NPC138487
Remote Similarity	0.6025	NPC216459
Remote Similarity	0.6025	NPC41178
Remote Similarity	0.6014	NPC285394
Remote Similarity	0.6013	NPC243756
Remote Similarity	0.6013	NPC52748
Remote Similarity	0.6013	NPC476978
Remote Similarity	0.6013	NPC470925
Remote Similarity	0.6012	NPC471052
Remote Similarity	0.6012	NPC216816
Remote Similarity	0.6012	NPC471051
Remote Similarity	0.6012	NPC471053
Remote Similarity	0.6012	NPC85651
Remote Similarity	0.6	NPC210148
Remote Similarity	0.6	NPC292675

Drug Structure

NPD5576 OpenBabel08211708292D 37 40 0 0 1 0 0 0 0 0999 V2000 3.8059 -4.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -4.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 -3.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 -1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 -3.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2095 -3.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -2.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8840 -1.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 -2.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -0.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 -2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7810 -0.8032 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6028 -3.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 -1.5833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5313 -1.8604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9078 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7813 -3.3505 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0575 -1.4074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 -2.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -1.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4525 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3114 -1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5937 -1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1703 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5937 -0.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7348 -1.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0292 -1.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1703 -2.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8759 -1.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3114 -3.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 17 2 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 24 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 27 1 6 0 0 0 22 19 1 1 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 33 36 1 0 0 0 0 35 37 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	362.20
ALogP	-0.7517
MLogP	3.55
XLogP	6.131
HDA	4
HBD	0
Rotatable Bonds	4
TPSA	32.78
RO5 Violation	1