Drug Information

Drug ID:  NPD156
Drug Name:  Edaravone
Molecular Formula:  C10H10N2O
Canonical SMILES:  O=C1CC(=NN1c1ccccc1)C
Standard InCHI:  InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
Standard InCHIKey:  QELUYTUMUWHWMC-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD156

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 0.8627 NPC326792
Intermediate Similarity 0.8148 NPC20322
Intermediate Similarity 0.8 NPC75496
Intermediate Similarity 0.7458 NPC31651
Intermediate Similarity 0.7404 NPC92689
Intermediate Similarity 0.7228 NPC15839
Intermediate Similarity 0.72 NPC307456
Remote Similarity 0.6762 NPC229477
Remote Similarity 0.6731 NPC134825
Remote Similarity 0.6694 NPC296163
Remote Similarity 0.6606 NPC78154
Remote Similarity 0.6577 NPC476483
Remote Similarity 0.648 NPC192209
Remote Similarity 0.6435 NPC213774
Remote Similarity 0.6423 NPC187036
Remote Similarity 0.641 NPC474430
Remote Similarity 0.6391 NPC187231
Remote Similarity 0.6356 NPC275467
Remote Similarity 0.6351 NPC477887
Remote Similarity 0.6337 NPC66775
Remote Similarity 0.6331 NPC204156
Remote Similarity 0.632 NPC288232
Remote Similarity 0.629 NPC57051
Remote Similarity 0.6281 NPC302790
Remote Similarity 0.6277 NPC300299
Remote Similarity 0.6275 NPC301874
Remote Similarity 0.6271 NPC178681
Remote Similarity 0.62 NPC271732
Remote Similarity 0.619 NPC117032
Remote Similarity 0.6186 NPC291610
Remote Similarity 0.6183 NPC254698
Remote Similarity 0.6176 NPC207428
Remote Similarity 0.617 NPC471574
Remote Similarity 0.616 NPC314141
Remote Similarity 0.6148 NPC314431
Remote Similarity 0.6143 NPC83214
Remote Similarity 0.6143 NPC469560
Remote Similarity 0.6127 NPC238499
Remote Similarity 0.6126 NPC297532
Remote Similarity 0.6124 NPC291962
Remote Similarity 0.6124 NPC177684
Remote Similarity 0.6124 NPC226143
Remote Similarity 0.6119 NPC476950
Remote Similarity 0.6116 NPC473498
Remote Similarity 0.6115 NPC325599
Remote Similarity 0.6099 NPC207554
Remote Similarity 0.6094 NPC313449
Remote Similarity 0.6087 NPC316104
Remote Similarity 0.6087 NPC162417
Remote Similarity 0.6087 NPC184437
Remote Similarity 0.6084 NPC277157
Remote Similarity 0.6077 NPC258531
Remote Similarity 0.6077 NPC179605
Remote Similarity 0.6077 NPC112373
Remote Similarity 0.6077 NPC279385
Remote Similarity 0.6077 NPC161956
Remote Similarity 0.6074 NPC150863
Remote Similarity 0.6068 NPC317642
Remote Similarity 0.6063 NPC143156
Remote Similarity 0.6058 NPC53044
Remote Similarity 0.6047 NPC228515
Remote Similarity 0.6042 NPC136002
Remote Similarity 0.6033 NPC313362
Remote Similarity 0.6031 NPC103292
Remote Similarity 0.6031 NPC257490
Remote Similarity 0.6029 NPC280807
Remote Similarity 0.6029 NPC472245
Remote Similarity 0.6028 NPC65408
Remote Similarity 0.6016 NPC164802
Remote Similarity 0.6 NPC471123
Remote Similarity 0.5985 NPC39818
Remote Similarity 0.5984 NPC470550
Remote Similarity 0.597 NPC474926
Remote Similarity 0.5969 NPC148140
Remote Similarity 0.5959 NPC470440
Remote Similarity 0.5957 NPC287358
Remote Similarity 0.5957 NPC122553
Remote Similarity 0.5954 NPC316582
Remote Similarity 0.5948 NPC143457
Remote Similarity 0.5944 NPC2823
Remote Similarity 0.5944 NPC471164
Remote Similarity 0.5942 NPC40364
Remote Similarity 0.5926 NPC250476
Remote Similarity 0.5923 NPC81561
Remote Similarity 0.5918 NPC478186
Remote Similarity 0.5912 NPC9856
Remote Similarity 0.5896 NPC317758
Remote Similarity 0.5887 NPC231655
Remote Similarity 0.587 NPC231382
Remote Similarity 0.5865 NPC268534
Remote Similarity 0.5854 NPC24060
Remote Similarity 0.5839 NPC209389
Remote Similarity 0.5833 NPC470301
Remote Similarity 0.5828 NPC281094
Remote Similarity 0.5821 NPC41174
Remote Similarity 0.582 NPC328877
Remote Similarity 0.5809 NPC322433
Remote Similarity 0.5806 NPC76327
Remote Similarity 0.5806 NPC172170
Remote Similarity 0.5802 NPC264580
Remote Similarity 0.5789 NPC215519
Remote Similarity 0.5778 NPC192533
Remote Similarity 0.5775 NPC267508
Remote Similarity 0.5769 NPC147957
Remote Similarity 0.5766 NPC478079
Remote Similarity 0.5764 NPC315051
Remote Similarity 0.5764 NPC130251
Remote Similarity 0.5758 NPC162689
Remote Similarity 0.5758 NPC54102
Remote Similarity 0.5752 NPC262295
Remote Similarity 0.5745 NPC330326
Remote Similarity 0.5745 NPC91615
Remote Similarity 0.5739 NPC476160
Remote Similarity 0.5735 NPC472244
Remote Similarity 0.5735 NPC470343
Remote Similarity 0.5724 NPC301760
Remote Similarity 0.5714 NPC472258
Remote Similarity 0.5714 NPC255721
Remote Similarity 0.5714 NPC104345
Remote Similarity 0.5714 NPC470822
Remote Similarity 0.5705 NPC194881
Remote Similarity 0.5704 NPC283130
Remote Similarity 0.5704 NPC328683
Remote Similarity 0.5702 NPC111233
Remote Similarity 0.5702 NPC30445
Remote Similarity 0.5694 NPC181527
Remote Similarity 0.5683 NPC313823
Remote Similarity 0.568 NPC79618
Remote Similarity 0.568 NPC434
Remote Similarity 0.5669 NPC9336
Remote Similarity 0.5667 NPC300596
Remote Similarity 0.5667 NPC237649
Remote Similarity 0.5664 NPC122542
Remote Similarity 0.5655 NPC472243
Remote Similarity 0.5652 NPC75999
Remote Similarity 0.5652 NPC173991
Remote Similarity 0.5652 NPC315403
Remote Similarity 0.5645 NPC313810
Remote Similarity 0.5641 NPC68650
Remote Similarity 0.5638 NPC324445
Remote Similarity 0.5638 NPC259678
Remote Similarity 0.5625 NPC14448
Remote Similarity 0.5625 NPC138596
Remote Similarity 0.5625 NPC195704
Remote Similarity 0.5625 NPC98156
Remote Similarity 0.5625 NPC292434
Remote Similarity 0.5625 NPC200397
Remote Similarity 0.5625 NPC167200
Remote Similarity 0.5625 NPC64661
Remote Similarity 0.5621 NPC295021
Remote Similarity 0.5621 NPC471132
Remote Similarity 0.562 NPC122718
Remote Similarity 0.5617 NPC13367
Remote Similarity 0.5617 NPC469529
Remote Similarity 0.5616 NPC22082
Remote Similarity 0.5616 NPC186284
Remote Similarity 0.5615 NPC205652
Remote Similarity 0.5613 NPC299594
Remote Similarity 0.5612 NPC278451
Remote Similarity 0.5605 NPC476231
Remote Similarity 0.5603 NPC22079
Remote Similarity 0.5603 NPC476689
Remote Similarity 0.5603 NPC476687
Remote Similarity 0.5603 NPC476685
Remote Similarity 0.5603 NPC191444
Remote Similarity 0.56 NPC471447

Drug Structure

External Identifiers

TTD   DCL000877
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4021
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  174.08
ALogP  -0.6957
MLogP  2.23
XLogP  2.462
HDA  3
HBD  0
Rotatable Bonds  2
TPSA  32.67
RO5 Violation  0