Drug Information

Drug ID:  NPD2212
Drug Name:  Ropinirole
Molecular Formula:  C16H24N2O
Canonical SMILES:  CCCN(CCC)CCc1cccc2c1CC(=N2)O
Standard InCHI:  InChI=1S/C16H24N2O/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)
Standard InCHIKey:  UHSKFQJFRQCDBE-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD2212

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.


  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

External Identifiers

TTD   DAP000068; DAP001515
DrugBank   DB00268
ChEMBL   CHEMBL589
IUPHAR/BPS   7295
PharmaGKB   PA164749035
KEGG Drug   D08489
PubChem CID   5095
ChEBI   8888
CAS Number  91374-21-9

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