Drug Information

Drug ID:  NPD735
Drug Name:  Rasagiline Mesylate
Molecular Formula:  C12H13N.CH4O3S
Canonical SMILES:  CS(=O)(=O)O.C#CCN[C@@H]1CCc2c1cccc2
Standard InCHI:  InChI=1S/C12H13N.CH4O3S/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-5(2,3)4/h1,3-6,12-13H,7-9H2;1H3,(H,2,3,4)/t12-;/m1./s1
Standard InCHIKey:  JDBJJCWRXSVHOQ-UTONKHPSSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD735

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 0.8556 NPC258046
Intermediate Similarity 0.8229 NPC329430
Intermediate Similarity 0.8132 NPC169016
Intermediate Similarity 0.8068 NPC12857
Intermediate Similarity 0.7955 NPC325662
Intermediate Similarity 0.7955 NPC98269
Intermediate Similarity 0.7841 NPC139658
Intermediate Similarity 0.7826 NPC104070
Intermediate Similarity 0.7614 NPC112609
Intermediate Similarity 0.7614 NPC122327
Intermediate Similarity 0.7614 NPC113000
Intermediate Similarity 0.7551 NPC470926
Intermediate Similarity 0.7528 NPC98976
Intermediate Similarity 0.7471 NPC229235
Intermediate Similarity 0.7471 NPC219246
Intermediate Similarity 0.7447 NPC119677
Intermediate Similarity 0.7444 NPC271642
Intermediate Similarity 0.74 NPC322040
Intermediate Similarity 0.7363 NPC290638
Intermediate Similarity 0.7228 NPC469330
Intermediate Similarity 0.7188 NPC133162
Intermediate Similarity 0.7143 NPC276699
Intermediate Similarity 0.7053 NPC231986
Intermediate Similarity 0.7037 NPC474695
Remote Similarity 0.6957 NPC313673
Remote Similarity 0.6923 NPC471320
Remote Similarity 0.6923 NPC471319
Remote Similarity 0.6916 NPC239854
Remote Similarity 0.6893 NPC7067
Remote Similarity 0.6848 NPC299134
Remote Similarity 0.6827 NPC108339
Remote Similarity 0.6782 NPC21211
Remote Similarity 0.6739 NPC244738
Remote Similarity 0.6667 NPC475915
Remote Similarity 0.6635 NPC108800
Remote Similarity 0.6607 NPC79618
Remote Similarity 0.6607 NPC434
Remote Similarity 0.6581 NPC101139
Remote Similarity 0.6569 NPC30445
Remote Similarity 0.6555 NPC320656
Remote Similarity 0.6514 NPC474582
Remote Similarity 0.6505 NPC176858
Remote Similarity 0.6477 NPC66517
Remote Similarity 0.6471 NPC60408
Remote Similarity 0.6442 NPC191444
Remote Similarity 0.64 NPC134825
Remote Similarity 0.64 NPC474088
Remote Similarity 0.6364 NPC238023
Remote Similarity 0.6364 NPC310758
Remote Similarity 0.6344 NPC263385
Remote Similarity 0.6339 NPC226778
Remote Similarity 0.6339 NPC469974
Remote Similarity 0.6339 NPC304761
Remote Similarity 0.6339 NPC150254
Remote Similarity 0.6339 NPC147000
Remote Similarity 0.6328 NPC126458
Remote Similarity 0.6311 NPC473031
Remote Similarity 0.6306 NPC291610
Remote Similarity 0.6292 NPC71009
Remote Similarity 0.6283 NPC67043
Remote Similarity 0.6262 NPC246757
Remote Similarity 0.6262 NPC291070
Remote Similarity 0.625 NPC111233
Remote Similarity 0.6237 NPC200936
Remote Similarity 0.6211 NPC1901
Remote Similarity 0.6207 NPC24777
Remote Similarity 0.619 NPC470877
Remote Similarity 0.6174 NPC55529
Remote Similarity 0.6168 NPC473661
Remote Similarity 0.6161 NPC327226
Remote Similarity 0.6154 NPC262295
Remote Similarity 0.6154 NPC291066
Remote Similarity 0.6154 NPC155172
Remote Similarity 0.6154 NPC305602
Remote Similarity 0.6154 NPC17497
Remote Similarity 0.614 NPC476198
Remote Similarity 0.6132 NPC316108
Remote Similarity 0.6132 NPC121872
Remote Similarity 0.6132 NPC471307
Remote Similarity 0.6132 NPC159178
Remote Similarity 0.6132 NPC141139
Remote Similarity 0.6132 NPC74936
Remote Similarity 0.6132 NPC78041
Remote Similarity 0.6132 NPC209764
Remote Similarity 0.6121 NPC77294
Remote Similarity 0.6121 NPC302790
Remote Similarity 0.6117 NPC229477
Remote Similarity 0.6111 NPC217277
Remote Similarity 0.6092 NPC198841
Remote Similarity 0.6091 NPC122493
Remote Similarity 0.6091 NPC10781
Remote Similarity 0.6091 NPC293628
Remote Similarity 0.6067 NPC169110
Remote Similarity 0.6053 NPC275467
Remote Similarity 0.6047 NPC40488
Remote Similarity 0.6044 NPC50266
Remote Similarity 0.6038 NPC173991
Remote Similarity 0.6036 NPC108606
Remote Similarity 0.6036 NPC290515
Remote Similarity 0.6036 NPC303611
Remote Similarity 0.6036 NPC226096
Remote Similarity 0.6036 NPC164514
Remote Similarity 0.6023 NPC120441
Remote Similarity 0.6023 NPC212114
Remote Similarity 0.6023 NPC300345
Remote Similarity 0.6023 NPC65873
Remote Similarity 0.6022 NPC6107
Remote Similarity 0.602 NPC110264
Remote Similarity 0.6014 NPC311330
Remote Similarity 0.6 NPC251490
Remote Similarity 0.6 NPC135924
Remote Similarity 0.5983 NPC164802
Remote Similarity 0.5978 NPC264470
Remote Similarity 0.5977 NPC149436
Remote Similarity 0.5969 NPC145754
Remote Similarity 0.5963 NPC471309
Remote Similarity 0.595 NPC246904
Remote Similarity 0.595 NPC113099
Remote Similarity 0.5946 NPC324569
Remote Similarity 0.5946 NPC472258
Remote Similarity 0.5938 NPC27740
Remote Similarity 0.5938 NPC79698
Remote Similarity 0.5934 NPC200745
Remote Similarity 0.5934 NPC29680
Remote Similarity 0.5926 NPC226438
Remote Similarity 0.592 NPC326232
Remote Similarity 0.5914 NPC289915
Remote Similarity 0.5914 NPC113837
Remote Similarity 0.5909 NPC215351
Remote Similarity 0.5909 NPC256452
Remote Similarity 0.5909 NPC20142
Remote Similarity 0.5909 NPC269586
Remote Similarity 0.5905 NPC203076
Remote Similarity 0.59 NPC255345
Remote Similarity 0.5895 NPC213570
Remote Similarity 0.5895 NPC139416
Remote Similarity 0.5895 NPC246822
Remote Similarity 0.5893 NPC322598
Remote Similarity 0.5891 NPC252794
Remote Similarity 0.5873 NPC314192
Remote Similarity 0.587 NPC88566
Remote Similarity 0.587 NPC113670
Remote Similarity 0.5865 NPC302171
Remote Similarity 0.5865 NPC300020
Remote Similarity 0.5865 NPC33338
Remote Similarity 0.5859 NPC259989
Remote Similarity 0.5859 NPC174803
Remote Similarity 0.5849 NPC471638
Remote Similarity 0.5833 NPC78154
Remote Similarity 0.5833 NPC275410
Remote Similarity 0.5833 NPC72670
Remote Similarity 0.5833 NPC271732
Remote Similarity 0.5826 NPC164859
Remote Similarity 0.5824 NPC210849
Remote Similarity 0.5824 NPC150196
Remote Similarity 0.5824 NPC54368
Remote Similarity 0.5824 NPC246588
Remote Similarity 0.5824 NPC248705
Remote Similarity 0.5818 NPC474974
Remote Similarity 0.5812 NPC327481
Remote Similarity 0.5806 NPC313449
Remote Similarity 0.5806 NPC32312
Remote Similarity 0.5806 NPC198023
Remote Similarity 0.5795 NPC277704
Remote Similarity 0.5794 NPC12429
Remote Similarity 0.5789 NPC473962
Remote Similarity 0.5789 NPC228400
Remote Similarity 0.5789 NPC214200
Remote Similarity 0.5789 NPC469457
Remote Similarity 0.5789 NPC22760
Remote Similarity 0.5784 NPC475289
Remote Similarity 0.5784 NPC475573
Remote Similarity 0.5778 NPC114327
Remote Similarity 0.5778 NPC36357
Remote Similarity 0.5778 NPC8235
Remote Similarity 0.5773 NPC39799
Remote Similarity 0.5773 NPC1008
Remote Similarity 0.5773 NPC158028
Remote Similarity 0.5773 NPC193578
Remote Similarity 0.5773 NPC280135
Remote Similarity 0.5773 NPC226999
Remote Similarity 0.5773 NPC135433
Remote Similarity 0.5773 NPC87099
Remote Similarity 0.5772 NPC473573
Remote Similarity 0.5769 NPC166424
Remote Similarity 0.5769 NPC245244
Remote Similarity 0.5769 NPC146373
Remote Similarity 0.5766 NPC161972
Remote Similarity 0.5766 NPC303045
Remote Similarity 0.5761 NPC22786
Remote Similarity 0.576 NPC264580
Remote Similarity 0.5758 NPC301874
Remote Similarity 0.5746 NPC208757
Remote Similarity 0.5745 NPC178527
Remote Similarity 0.5739 NPC329375
Remote Similarity 0.5738 NPC314141
Remote Similarity 0.5738 NPC187036
Remote Similarity 0.5736 NPC192533
Remote Similarity 0.5735 NPC478140
Remote Similarity 0.5729 NPC297358

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  171.10
ALogP  0.0801
MLogP  2.67
XLogP  3.232
HDA  1
HBD  1
Rotatable Bonds  2
TPSA  12.03
RO5 Violation  0