Drug Information

Drug ID:  NPD189
Drug Name:  Arbaclofen
Molecular Formula:  C10H12ClNO2
Canonical SMILES:  NC[C@@H](c1ccc(cc1)Cl)CC(=O)O
Standard InCHI:  InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
Standard InCHIKey:  KPYSYYIEGFHWSV-QMMMGPOBSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD189

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 1.0 NPC313981
Intermediate Similarity 0.8113 NPC122493
Intermediate Similarity 0.8113 NPC293628
Intermediate Similarity 0.8113 NPC10781
Intermediate Similarity 0.7944 NPC324569
Intermediate Similarity 0.7627 NPC471318
Intermediate Similarity 0.7611 NPC67043
Intermediate Similarity 0.7589 NPC164859
Intermediate Similarity 0.7391 NPC327481
Intermediate Similarity 0.7321 NPC12730
Intermediate Similarity 0.7311 NPC474584
Intermediate Similarity 0.7308 NPC48909
Intermediate Similarity 0.7288 NPC319579
Intermediate Similarity 0.7264 NPC322387
Intermediate Similarity 0.7255 NPC127343
Intermediate Similarity 0.7227 NPC329011
Intermediate Similarity 0.7212 NPC44830
Intermediate Similarity 0.713 NPC471310
Intermediate Similarity 0.7064 NPC274455
Intermediate Similarity 0.7064 NPC70940
Intermediate Similarity 0.7064 NPC86670
Intermediate Similarity 0.7048 NPC285773
Remote Similarity 0.6992 NPC197470
Remote Similarity 0.6937 NPC323164
Remote Similarity 0.6935 NPC188867
Remote Similarity 0.6935 NPC106551
Remote Similarity 0.6935 NPC281686
Remote Similarity 0.693 NPC322598
Remote Similarity 0.6916 NPC95965
Remote Similarity 0.6881 NPC329064
Remote Similarity 0.6838 NPC291426
Remote Similarity 0.6807 NPC274089
Remote Similarity 0.6807 NPC191215
Remote Similarity 0.6788 NPC316906
Remote Similarity 0.678 NPC324786
Remote Similarity 0.6777 NPC216122
Remote Similarity 0.6777 NPC158854
Remote Similarity 0.6774 NPC113099
Remote Similarity 0.6772 NPC239697
Remote Similarity 0.6727 NPC325441
Remote Similarity 0.6719 NPC478014
Remote Similarity 0.6719 NPC478016
Remote Similarity 0.6719 NPC478015
Remote Similarity 0.6696 NPC86987
Remote Similarity 0.6695 NPC471317
Remote Similarity 0.6693 NPC317784
Remote Similarity 0.6693 NPC314992
Remote Similarity 0.6693 NPC142638
Remote Similarity 0.6692 NPC35996
Remote Similarity 0.6667 NPC326079
Remote Similarity 0.6667 NPC2265
Remote Similarity 0.6667 NPC172925
Remote Similarity 0.6607 NPC258627
Remote Similarity 0.6589 NPC80150
Remote Similarity 0.6583 NPC476198
Remote Similarity 0.6579 NPC246757
Remote Similarity 0.6579 NPC291070
Remote Similarity 0.6574 NPC288903
Remote Similarity 0.6562 NPC310467
Remote Similarity 0.6552 NPC477767
Remote Similarity 0.6549 NPC317645
Remote Similarity 0.6541 NPC477937
Remote Similarity 0.6525 NPC128248
Remote Similarity 0.6525 NPC136810
Remote Similarity 0.6525 NPC264728
Remote Similarity 0.6525 NPC225079
Remote Similarity 0.6525 NPC133809
Remote Similarity 0.6522 NPC215351
Remote Similarity 0.6522 NPC20142
Remote Similarity 0.6489 NPC27581
Remote Similarity 0.6484 NPC169328
Remote Similarity 0.6471 NPC304873
Remote Similarity 0.6466 NPC261947
Remote Similarity 0.6462 NPC190663
Remote Similarity 0.646 NPC316108
Remote Similarity 0.646 NPC84288
Remote Similarity 0.6455 NPC294134
Remote Similarity 0.6417 NPC329556
Remote Similarity 0.6404 NPC110704
Remote Similarity 0.6373 NPC229235
Remote Similarity 0.637 NPC58827
Remote Similarity 0.637 NPC72473
Remote Similarity 0.637 NPC307437
Remote Similarity 0.6364 NPC169485
Remote Similarity 0.6364 NPC160493
Remote Similarity 0.6364 NPC317474
Remote Similarity 0.6364 NPC291027
Remote Similarity 0.6364 NPC329282
Remote Similarity 0.6364 NPC84281
Remote Similarity 0.6364 NPC213126
Remote Similarity 0.6356 NPC290515
Remote Similarity 0.6356 NPC271475
Remote Similarity 0.6356 NPC164514
Remote Similarity 0.6356 NPC120393
Remote Similarity 0.6356 NPC108606
Remote Similarity 0.6356 NPC226096
Remote Similarity 0.6356 NPC229242
Remote Similarity 0.6356 NPC303611
Remote Similarity 0.6333 NPC475978
Remote Similarity 0.6333 NPC474820
Remote Similarity 0.6328 NPC188010
Remote Similarity 0.6325 NPC469893
Remote Similarity 0.6324 NPC16031
Remote Similarity 0.6324 NPC161593
Remote Similarity 0.6324 NPC145888
Remote Similarity 0.6311 NPC474559
Remote Similarity 0.6311 NPC155429
Remote Similarity 0.6308 NPC229353
Remote Similarity 0.6303 NPC217621
Remote Similarity 0.6296 NPC192623
Remote Similarity 0.6296 NPC309279
Remote Similarity 0.6294 NPC57976
Remote Similarity 0.6286 NPC276699
Remote Similarity 0.6283 NPC12429
Remote Similarity 0.6283 NPC477693
Remote Similarity 0.6283 NPC477704
Remote Similarity 0.6281 NPC255676
Remote Similarity 0.6281 NPC202613
Remote Similarity 0.6277 NPC325651
Remote Similarity 0.6273 NPC270507
Remote Similarity 0.6271 NPC469891
Remote Similarity 0.6271 NPC469892
Remote Similarity 0.6271 NPC226041
Remote Similarity 0.6271 NPC469890
Remote Similarity 0.6269 NPC317758
Remote Similarity 0.6261 NPC226438
Remote Similarity 0.6261 NPC141607
Remote Similarity 0.6261 NPC187725
Remote Similarity 0.626 NPC142326
Remote Similarity 0.626 NPC94751
Remote Similarity 0.626 NPC244933
Remote Similarity 0.626 NPC85560
Remote Similarity 0.626 NPC319950
Remote Similarity 0.625 NPC94487
Remote Similarity 0.6239 NPC161972
Remote Similarity 0.6239 NPC303045
Remote Similarity 0.6231 NPC476440
Remote Similarity 0.623 NPC19136
Remote Similarity 0.6228 NPC9822
Remote Similarity 0.6228 NPC470877
Remote Similarity 0.6218 NPC160548
Remote Similarity 0.6218 NPC175852
Remote Similarity 0.6218 NPC329387
Remote Similarity 0.6218 NPC317280
Remote Similarity 0.6218 NPC210529
Remote Similarity 0.6198 NPC318154
Remote Similarity 0.6198 NPC327226
Remote Similarity 0.6198 NPC284477
Remote Similarity 0.6198 NPC25458
Remote Similarity 0.6195 NPC471638
Remote Similarity 0.619 NPC122327
Remote Similarity 0.619 NPC113000
Remote Similarity 0.619 NPC112609
Remote Similarity 0.6186 NPC3371
Remote Similarity 0.6186 NPC25565
Remote Similarity 0.6183 NPC237420
Remote Similarity 0.6182 NPC103387
Remote Similarity 0.6182 NPC323103
Remote Similarity 0.6179 NPC321670
Remote Similarity 0.6179 NPC105899
Remote Similarity 0.6174 NPC471307
Remote Similarity 0.6174 NPC74936
Remote Similarity 0.6174 NPC159178
Remote Similarity 0.6174 NPC78041
Remote Similarity 0.6174 NPC62765
Remote Similarity 0.6174 NPC209764
Remote Similarity 0.6174 NPC141139
Remote Similarity 0.6174 NPC121872
Remote Similarity 0.6172 NPC35850
Remote Similarity 0.6172 NPC276949
Remote Similarity 0.617 NPC314835
Remote Similarity 0.6168 NPC298023
Remote Similarity 0.6168 NPC290638
Remote Similarity 0.6167 NPC221825
Remote Similarity 0.6167 NPC7435
Remote Similarity 0.6167 NPC125732
Remote Similarity 0.6167 NPC245561
Remote Similarity 0.6165 NPC71684
Remote Similarity 0.6148 NPC68055
Remote Similarity 0.6148 NPC222466
Remote Similarity 0.6147 NPC121800
Remote Similarity 0.6143 NPC88667
Remote Similarity 0.6134 NPC475439
Remote Similarity 0.6134 NPC473501
Remote Similarity 0.6134 NPC253423
Remote Similarity 0.6131 NPC321561
Remote Similarity 0.6129 NPC37914
Remote Similarity 0.6124 NPC33742
Remote Similarity 0.6121 NPC245259
Remote Similarity 0.6119 NPC142577
Remote Similarity 0.6116 NPC473325
Remote Similarity 0.6116 NPC282895
Remote Similarity 0.6116 NPC52472
Remote Similarity 0.6115 NPC473247
Remote Similarity 0.6111 NPC224544
Remote Similarity 0.6111 NPC103488
Remote Similarity 0.6103 NPC47667
Remote Similarity 0.6103 NPC101719
Remote Similarity 0.6102 NPC58674
Remote Similarity 0.6102 NPC206764

Drug Structure

External Identifiers

TTD   DNCL003114; DNCL003540
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   44602
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  213.06
ALogP  -0.5051
MLogP  2.12
XLogP  1.577
HDA  3
HBD  2
Rotatable Bonds  7
TPSA  63.32
RO5 Violation  0