Drug Information

Drug ID:  NPD3599
Drug Name:  Rotigotine
Molecular Formula:  C19H25NOS
Canonical SMILES:  CCCN([C@H]1CCc2c(C1)cccc2O)CCc1cccs1
Standard InCHI:  InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1
Standard InCHIKey:  KFQYTPMOWPVWEJ-INIZCTEOSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD3599

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
Intermediate Similarity 0.7347 NPC126859
Intermediate Similarity 0.7347 NPC259665
Intermediate Similarity 0.7347 NPC89769
Intermediate Similarity 0.7329 NPC8305
Intermediate Similarity 0.7329 NPC66177
Intermediate Similarity 0.7329 NPC268763
Intermediate Similarity 0.7162 NPC124802
Intermediate Similarity 0.7006 NPC297322
Remote Similarity 0.6908 NPC149379
Remote Similarity 0.6859 NPC170170
Remote Similarity 0.6859 NPC211468
Remote Similarity 0.6859 NPC219233
Remote Similarity 0.6832 NPC476151
Remote Similarity 0.6815 NPC323123
Remote Similarity 0.6813 NPC185838
Remote Similarity 0.677 NPC476444
Remote Similarity 0.6748 NPC103379
Remote Similarity 0.6748 NPC477565
Remote Similarity 0.6741 NPC289381
Remote Similarity 0.6741 NPC155847
Remote Similarity 0.6735 NPC86966
Remote Similarity 0.6728 NPC191376
Remote Similarity 0.6728 NPC179825
Remote Similarity 0.6728 NPC321505
Remote Similarity 0.6716 NPC156313
Remote Similarity 0.6711 NPC307020
Remote Similarity 0.6707 NPC68967
Remote Similarity 0.6688 NPC193528
Remote Similarity 0.6688 NPC300020
Remote Similarity 0.6688 NPC33338
Remote Similarity 0.6688 NPC302171
Remote Similarity 0.6687 NPC246587
Remote Similarity 0.6687 NPC428
Remote Similarity 0.6687 NPC135538
Remote Similarity 0.6687 NPC147390
Remote Similarity 0.6687 NPC24233
Remote Similarity 0.6687 NPC476571
Remote Similarity 0.6686 NPC27410
Remote Similarity 0.6686 NPC298979
Remote Similarity 0.6686 NPC166014
Remote Similarity 0.6667 NPC112823
Remote Similarity 0.6667 NPC85059
Remote Similarity 0.6667 NPC470925
Remote Similarity 0.6647 NPC295691
Remote Similarity 0.6647 NPC278799
Remote Similarity 0.6647 NPC207757
Remote Similarity 0.6647 NPC204828
Remote Similarity 0.6647 NPC127674
Remote Similarity 0.6647 NPC189266
Remote Similarity 0.6647 NPC249797
Remote Similarity 0.6647 NPC184026
Remote Similarity 0.6647 NPC193949
Remote Similarity 0.6647 NPC2413
Remote Similarity 0.6647 NPC469817
Remote Similarity 0.6647 NPC172765
Remote Similarity 0.6647 NPC39701
Remote Similarity 0.6647 NPC276588
Remote Similarity 0.6647 NPC54379
Remote Similarity 0.6647 NPC110416
Remote Similarity 0.6647 NPC5238
Remote Similarity 0.6646 NPC128237
Remote Similarity 0.6646 NPC83790
Remote Similarity 0.6642 NPC68055
Remote Similarity 0.6628 NPC124657
Remote Similarity 0.6622 NPC324702
Remote Similarity 0.6617 NPC245187
Remote Similarity 0.6608 NPC1229
Remote Similarity 0.6575 NPC137096
Remote Similarity 0.657 NPC238530
Remote Similarity 0.657 NPC232514
Remote Similarity 0.657 NPC276944
Remote Similarity 0.6547 NPC117115
Remote Similarity 0.6545 NPC60538
Remote Similarity 0.6545 NPC207824
Remote Similarity 0.6544 NPC275104
Remote Similarity 0.6541 NPC476989
Remote Similarity 0.6538 NPC325568
Remote Similarity 0.6531 NPC85276
Remote Similarity 0.6529 NPC221864
Remote Similarity 0.6525 NPC96224
Remote Similarity 0.6525 NPC24101
Remote Similarity 0.6522 NPC233827
Remote Similarity 0.6522 NPC168393
Remote Similarity 0.6513 NPC318965
Remote Similarity 0.6512 NPC324144
Remote Similarity 0.6509 NPC29647
Remote Similarity 0.6507 NPC82963
Remote Similarity 0.6506 NPC97221
Remote Similarity 0.6506 NPC88249
Remote Similarity 0.6506 NPC151895
Remote Similarity 0.6506 NPC220858
Remote Similarity 0.6506 NPC192768
Remote Similarity 0.6503 NPC95716
Remote Similarity 0.65 NPC314682
Remote Similarity 0.6494 NPC158376
Remote Similarity 0.6494 NPC117188
Remote Similarity 0.6494 NPC306555
Remote Similarity 0.6494 NPC205421
Remote Similarity 0.6494 NPC474931
Remote Similarity 0.6494 NPC12053
Remote Similarity 0.6494 NPC145832
Remote Similarity 0.6494 NPC81218
Remote Similarity 0.6493 NPC76938
Remote Similarity 0.6491 NPC271388
Remote Similarity 0.6491 NPC230956
Remote Similarity 0.6491 NPC235143
Remote Similarity 0.6491 NPC205255
Remote Similarity 0.6491 NPC119649
Remote Similarity 0.6488 NPC477564
Remote Similarity 0.6488 NPC2295
Remote Similarity 0.6486 NPC268572
Remote Similarity 0.6479 NPC58865
Remote Similarity 0.6475 NPC238696
Remote Similarity 0.6474 NPC78222
Remote Similarity 0.6474 NPC3375
Remote Similarity 0.6474 NPC255607
Remote Similarity 0.6474 NPC477563
Remote Similarity 0.6474 NPC196447
Remote Similarity 0.6474 NPC13504
Remote Similarity 0.6474 NPC96603
Remote Similarity 0.6474 NPC253043
Remote Similarity 0.6474 NPC212794
Remote Similarity 0.6474 NPC136508
Remote Similarity 0.6474 NPC306843
Remote Similarity 0.6471 NPC32674
Remote Similarity 0.6471 NPC79328
Remote Similarity 0.6467 NPC277669
Remote Similarity 0.6467 NPC76213
Remote Similarity 0.6467 NPC81733
Remote Similarity 0.6467 NPC326316
Remote Similarity 0.6463 NPC38458
Remote Similarity 0.6463 NPC283468
Remote Similarity 0.6463 NPC311737
Remote Similarity 0.646 NPC328750
Remote Similarity 0.646 NPC213206
Remote Similarity 0.646 NPC474915
Remote Similarity 0.646 NPC188163
Remote Similarity 0.6458 NPC46940
Remote Similarity 0.6456 NPC11147
Remote Similarity 0.6454 NPC151477
Remote Similarity 0.6454 NPC320439
Remote Similarity 0.6453 NPC80759
Remote Similarity 0.6453 NPC79402
Remote Similarity 0.6453 NPC94292
Remote Similarity 0.6446 NPC322283
Remote Similarity 0.6444 NPC32714
Remote Similarity 0.6443 NPC321133
Remote Similarity 0.6442 NPC125852
Remote Similarity 0.6437 NPC35627
Remote Similarity 0.6437 NPC476573
Remote Similarity 0.6437 NPC81247
Remote Similarity 0.6434 NPC13482
Remote Similarity 0.6433 NPC111485
Remote Similarity 0.6429 NPC26601
Remote Similarity 0.6425 NPC320223
Remote Similarity 0.6425 NPC114364
Remote Similarity 0.6424 NPC476144
Remote Similarity 0.6424 NPC51957
Remote Similarity 0.6424 NPC16107
Remote Similarity 0.6424 NPC210437
Remote Similarity 0.6424 NPC106295
Remote Similarity 0.6419 NPC122009
Remote Similarity 0.6414 NPC715
Remote Similarity 0.6412 NPC323443
Remote Similarity 0.6412 NPC180756
Remote Similarity 0.6412 NPC147091
Remote Similarity 0.641 NPC257390
Remote Similarity 0.6408 NPC153690
Remote Similarity 0.6408 NPC11554
Remote Similarity 0.6404 NPC128560
Remote Similarity 0.6404 NPC199465
Remote Similarity 0.6404 NPC229166
Remote Similarity 0.6395 NPC232924
Remote Similarity 0.6395 NPC160298
Remote Similarity 0.6395 NPC306902
Remote Similarity 0.6395 NPC477559
Remote Similarity 0.6395 NPC266753
Remote Similarity 0.6386 NPC475959
Remote Similarity 0.6386 NPC7467
Remote Similarity 0.6383 NPC67250
Remote Similarity 0.6383 NPC231705
Remote Similarity 0.6374 NPC149571
Remote Similarity 0.637 NPC107240
Remote Similarity 0.637 NPC195922
Remote Similarity 0.637 NPC118202
Remote Similarity 0.637 NPC142599
Remote Similarity 0.6369 NPC118419
Remote Similarity 0.6364 NPC322366
Remote Similarity 0.6364 NPC65855
Remote Similarity 0.6364 NPC258056
Remote Similarity 0.6364 NPC130921
Remote Similarity 0.6364 NPC292758
Remote Similarity 0.6357 NPC254965
Remote Similarity 0.6357 NPC327811
Remote Similarity 0.6353 NPC41178
Remote Similarity 0.6353 NPC138487
Remote Similarity 0.6353 NPC216459
Remote Similarity 0.635 NPC6597
Remote Similarity 0.635 NPC79241
Remote Similarity 0.635 NPC152097

Drug Structure

External Identifiers

TTD   DCL000889; DNC001234
DrugBank   DB05271
ChEMBL   CHEMBL1303
IUPHAR/BPS   941
PharmaGKB   PA165958352
KEGG Drug   D05768
PubChem CID   59227
ChEBI   135351
CAS Number  99755-59-6

Drug Properties

Molecular Weight  315.17
ALogP  -0.5716
MLogP  3.22
XLogP  4.913
HDA  1
HBD  1
Rotatable Bonds  8
TPSA  51.71
RO5 Violation  0