NPASS drugs

Drug Information

Drug ID:	NPD2210
Drug Name:	Ropinirole Hydrochloride
Molecular Formula:	C16H24N2O.ClH
Canonical SMILES:	CCCN(CCC)CCc1cccc2c1CC(=N2)O.Cl
Standard InCHI:	InChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H
Standard InCHIKey:	XDXHAEQXIBQUEZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2210

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	150
0.1-0.2	1027
0.2-0.3	7621
0.3-0.4	12812
0.4-0.5	6041
0.5-0.6	2725
0.6-0.7	468
0.7-0.8	44
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	0.8559	NPC178681
Intermediate Similarity	0.8235	NPC470550
Intermediate Similarity	0.7951	NPC147957
Intermediate Similarity	0.7852	NPC243162
Intermediate Similarity	0.7787	NPC205652
Intermediate Similarity	0.7612	NPC184437
Intermediate Similarity	0.7568	NPC78154
Intermediate Similarity	0.7518	NPC472100
Intermediate Similarity	0.75	NPC472103
Intermediate Similarity	0.7477	NPC470877
Intermediate Similarity	0.7462	NPC317758
Intermediate Similarity	0.7444	NPC226662
Intermediate Similarity	0.7411	NPC159178
Intermediate Similarity	0.7411	NPC74936
Intermediate Similarity	0.7411	NPC78041
Intermediate Similarity	0.7411	NPC209764
Intermediate Similarity	0.7411	NPC141139
Intermediate Similarity	0.7411	NPC121872
Intermediate Similarity	0.7411	NPC471307
Intermediate Similarity	0.7402	NPC264580
Intermediate Similarity	0.7368	NPC476483
Intermediate Similarity	0.7293	NPC478079
Intermediate Similarity	0.7257	NPC316108
Intermediate Similarity	0.723	NPC477157
Intermediate Similarity	0.723	NPC477156
Intermediate Similarity	0.7217	NPC471309
Intermediate Similarity	0.7213	NPC37584
Intermediate Similarity	0.7206	NPC476689
Intermediate Similarity	0.7206	NPC476685
Intermediate Similarity	0.7206	NPC476687
Intermediate Similarity	0.7203	NPC116519
Intermediate Similarity	0.7188	NPC192209
Intermediate Similarity	0.7143	NPC187036
Intermediate Similarity	0.7143	NPC296163
Intermediate Similarity	0.7067	NPC153694
Intermediate Similarity	0.7067	NPC211525
Intermediate Similarity	0.7037	NPC476950
Intermediate Similarity	0.7031	NPC288232
Intermediate Similarity	0.702	NPC148468
Intermediate Similarity	0.702	NPC97380
Intermediate Similarity	0.702	NPC310403
Intermediate Similarity	0.702	NPC63210
Intermediate Similarity	0.702	NPC263709
Intermediate Similarity	0.702	NPC243673
Intermediate Similarity	0.7016	NPC164802
Intermediate Similarity	0.7015	NPC325013
Remote Similarity	0.6993	NPC476118
Remote Similarity	0.6992	NPC283130
Remote Similarity	0.6992	NPC328683
Remote Similarity	0.6986	NPC254798
Remote Similarity	0.6978	NPC313352
Remote Similarity	0.6957	NPC172128
Remote Similarity	0.695	NPC166667
Remote Similarity	0.6949	NPC25565
Remote Similarity	0.6937	NPC15839
Remote Similarity	0.6928	NPC476231
Remote Similarity	0.6891	NPC473501
Remote Similarity	0.6891	NPC475439
Remote Similarity	0.6864	NPC303045
Remote Similarity	0.6864	NPC58674
Remote Similarity	0.6864	NPC161972
Remote Similarity	0.6863	NPC477158
Remote Similarity	0.6861	NPC101372
Remote Similarity	0.6861	NPC197680
Remote Similarity	0.6861	NPC259098
Remote Similarity	0.6859	NPC469462
Remote Similarity	0.6839	NPC470069
Remote Similarity	0.6839	NPC52059
Remote Similarity	0.6821	NPC161827
Remote Similarity	0.6821	NPC473297
Remote Similarity	0.6818	NPC472121
Remote Similarity	0.6795	NPC278887
Remote Similarity	0.6794	NPC313449
Remote Similarity	0.6786	NPC324611
Remote Similarity	0.6765	NPC474926
Remote Similarity	0.6759	NPC477155
Remote Similarity	0.6757	NPC307456
Remote Similarity	0.6752	NPC226438
Remote Similarity	0.675	NPC311242
Remote Similarity	0.6748	NPC471317
Remote Similarity	0.6748	NPC471310
Remote Similarity	0.6696	NPC471638
Remote Similarity	0.6696	NPC473031
Remote Similarity	0.6695	NPC108800
Remote Similarity	0.6693	NPC470127
Remote Similarity	0.6691	NPC314431
Remote Similarity	0.6689	NPC264589
Remote Similarity	0.6667	NPC477890
Remote Similarity	0.6667	NPC291610
Remote Similarity	0.6645	NPC469760
Remote Similarity	0.6645	NPC469786
Remote Similarity	0.6645	NPC469763
Remote Similarity	0.6645	NPC73952
Remote Similarity	0.6645	NPC25008
Remote Similarity	0.6645	NPC469765
Remote Similarity	0.6645	NPC259644
Remote Similarity	0.6643	NPC316746
Remote Similarity	0.6638	NPC12429
Remote Similarity	0.6625	NPC293255
Remote Similarity	0.6625	NPC276993
Remote Similarity	0.6625	NPC298851
Remote Similarity	0.6625	NPC181138
Remote Similarity	0.6625	NPC210415
Remote Similarity	0.6625	NPC21752
Remote Similarity	0.6623	NPC129721
Remote Similarity	0.6622	NPC470824
Remote Similarity	0.6621	NPC315051
Remote Similarity	0.6621	NPC472243
Remote Similarity	0.6619	NPC471311
Remote Similarity	0.6619	NPC471313
Remote Similarity	0.6619	NPC278451
Remote Similarity	0.6615	NPC276949
Remote Similarity	0.6615	NPC35850
Remote Similarity	0.6613	NPC202613
Remote Similarity	0.661	NPC245259
Remote Similarity	0.6601	NPC75540
Remote Similarity	0.6601	NPC80597
Remote Similarity	0.6601	NPC211572
Remote Similarity	0.6601	NPC212376
Remote Similarity	0.6601	NPC70922
Remote Similarity	0.66	NPC300596
Remote Similarity	0.66	NPC237649
Remote Similarity	0.6597	NPC287358
Remote Similarity	0.6597	NPC122553
Remote Similarity	0.6594	NPC476249
Remote Similarity	0.6581	NPC469461
Remote Similarity	0.6575	NPC316202
Remote Similarity	0.6571	NPC9856
Remote Similarity	0.6565	NPC33742
Remote Similarity	0.656	NPC194390
Remote Similarity	0.656	NPC88267
Remote Similarity	0.656	NPC113326
Remote Similarity	0.656	NPC224610
Remote Similarity	0.6545	NPC19679
Remote Similarity	0.6544	NPC109151
Remote Similarity	0.6541	NPC317430
Remote Similarity	0.6538	NPC27904
Remote Similarity	0.6538	NPC68650
Remote Similarity	0.6538	NPC143457
Remote Similarity	0.6535	NPC79618
Remote Similarity	0.6531	NPC470090
Remote Similarity	0.6524	NPC39822
Remote Similarity	0.6519	NPC317564
Remote Similarity	0.6515	NPC222982
Remote Similarity	0.65	NPC280548
Remote Similarity	0.6497	NPC191863
Remote Similarity	0.6497	NPC289776
Remote Similarity	0.6497	NPC133470
Remote Similarity	0.6486	NPC314287
Remote Similarity	0.6479	NPC313466
Remote Similarity	0.6475	NPC33168
Remote Similarity	0.6471	NPC475915
Remote Similarity	0.6467	NPC470579
Remote Similarity	0.6466	NPC470544
Remote Similarity	0.6463	NPC314113
Remote Similarity	0.646	NPC158129
Remote Similarity	0.6456	NPC189116
Remote Similarity	0.6456	NPC311276
Remote Similarity	0.6452	NPC214200
Remote Similarity	0.6452	NPC469785
Remote Similarity	0.6452	NPC94167
Remote Similarity	0.6452	NPC285469
Remote Similarity	0.6452	NPC172937
Remote Similarity	0.6452	NPC228400
Remote Similarity	0.6443	NPC311330
Remote Similarity	0.6433	NPC131718
Remote Similarity	0.6429	NPC471132
Remote Similarity	0.6424	NPC212799
Remote Similarity	0.642	NPC313791
Remote Similarity	0.642	NPC471294
Remote Similarity	0.6419	NPC472241
Remote Similarity	0.6418	NPC470545
Remote Similarity	0.641	NPC469762
Remote Similarity	0.641	NPC469428
Remote Similarity	0.641	NPC104345
Remote Similarity	0.6407	NPC472294
Remote Similarity	0.6406	NPC76327
Remote Similarity	0.6405	NPC475763
Remote Similarity	0.6403	NPC205946
Remote Similarity	0.6398	NPC194411
Remote Similarity	0.6397	NPC476990
Remote Similarity	0.6397	NPC326232
Remote Similarity	0.6391	NPC101139
Remote Similarity	0.6387	NPC258627
Remote Similarity	0.6386	NPC475962
Remote Similarity	0.6383	NPC150863
Remote Similarity	0.6378	NPC211551
Remote Similarity	0.6372	NPC192623
Remote Similarity	0.6371	NPC323726
Remote Similarity	0.637	NPC470546
Remote Similarity	0.6369	NPC230869
Remote Similarity	0.6364	NPC219383
Remote Similarity	0.6364	NPC53044
Remote Similarity	0.6358	NPC314372
Remote Similarity	0.6357	NPC250476
Remote Similarity	0.6351	NPC471574
Remote Similarity	0.6351	NPC104483
Remote Similarity	0.635	NPC202521
Remote Similarity	0.6349	NPC474430
Remote Similarity	0.6348	NPC104070

Drug Structure

NPD2210 OpenBabel08211701392D 21 21 0 0 0 0 0 0 0 0999 V2000 7.8690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0029 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -3.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1369 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 1.3081 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8660 0.0000 H 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 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 19 21 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	260.19
ALogP	-0.2166
MLogP	2.89
XLogP	3.611
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	35.83
RO5 Violation	0