Drug Information

Drug ID:  NPD957
Drug Name:  Ethacrynate Sodium
Molecular Formula:  C13H12Cl2O4.Na
Canonical SMILES:  CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)[O-].[Na+]
Standard InCHI:  InChI=1S/C13H12Cl2O4.Na/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17;/h4-5H,2-3,6H2,1H3,(H,16,17);/q;+1/p-1
Standard InCHIKey:  CWCSCNSKBSCYCS-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD957

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 0.9792 NPC282294
Intermediate Similarity 0.7778 NPC86087
Intermediate Similarity 0.7742 NPC182475
Intermediate Similarity 0.7535 NPC470860
Intermediate Similarity 0.7305 NPC23332
Intermediate Similarity 0.7303 NPC66246
Intermediate Similarity 0.7303 NPC170546
Intermediate Similarity 0.7297 NPC69403
Intermediate Similarity 0.7297 NPC291189
Intermediate Similarity 0.7273 NPC252004
Intermediate Similarity 0.7273 NPC108278
Intermediate Similarity 0.7255 NPC183348
Intermediate Similarity 0.7255 NPC282230
Intermediate Similarity 0.7234 NPC183648
Intermediate Similarity 0.7225 NPC472032
Intermediate Similarity 0.7222 NPC220540
Intermediate Similarity 0.7219 NPC475236
Intermediate Similarity 0.7209 NPC234053
Intermediate Similarity 0.7208 NPC470976
Intermediate Similarity 0.7208 NPC470977
Intermediate Similarity 0.7208 NPC15083
Intermediate Similarity 0.7208 NPC196979
Intermediate Similarity 0.7208 NPC11173
Intermediate Similarity 0.72 NPC221798
Intermediate Similarity 0.7192 NPC293424
Intermediate Similarity 0.7181 NPC90577
Intermediate Similarity 0.7152 NPC52035
Intermediate Similarity 0.7133 NPC11799
Intermediate Similarity 0.7133 NPC141252
Intermediate Similarity 0.7123 NPC161768
Intermediate Similarity 0.7097 NPC104854
Intermediate Similarity 0.7063 NPC57879
Intermediate Similarity 0.7047 NPC225245
Intermediate Similarity 0.7045 NPC107283
Intermediate Similarity 0.7042 NPC259554
Intermediate Similarity 0.7039 NPC470858
Intermediate Similarity 0.7039 NPC165556
Intermediate Similarity 0.7035 NPC298401
Intermediate Similarity 0.7032 NPC30390
Intermediate Similarity 0.7027 NPC61779
Intermediate Similarity 0.7013 NPC2596
Intermediate Similarity 0.7011 NPC68850
Intermediate Similarity 0.7007 NPC469954
Intermediate Similarity 0.7006 NPC66158
Intermediate Similarity 0.7 NPC284409
Remote Similarity 0.6994 NPC473696
Remote Similarity 0.6993 NPC154275
Remote Similarity 0.6981 NPC64230
Remote Similarity 0.6981 NPC71638
Remote Similarity 0.698 NPC230951
Remote Similarity 0.6971 NPC474061
Remote Similarity 0.6962 NPC311339
Remote Similarity 0.6959 NPC152159
Remote Similarity 0.6957 NPC471803
Remote Similarity 0.695 NPC1065
Remote Similarity 0.6948 NPC293387
Remote Similarity 0.6948 NPC37512
Remote Similarity 0.6943 NPC153453
Remote Similarity 0.6943 NPC470859
Remote Similarity 0.6943 NPC76453
Remote Similarity 0.6933 NPC28326
Remote Similarity 0.6928 NPC473626
Remote Similarity 0.6919 NPC39409
Remote Similarity 0.6919 NPC121100
Remote Similarity 0.6914 NPC58653
Remote Similarity 0.6914 NPC173352
Remote Similarity 0.6908 NPC474691
Remote Similarity 0.6908 NPC475691
Remote Similarity 0.6908 NPC473942
Remote Similarity 0.6892 NPC45104
Remote Similarity 0.6892 NPC217423
Remote Similarity 0.6882 NPC471806
Remote Similarity 0.6882 NPC471807
Remote Similarity 0.6882 NPC471810
Remote Similarity 0.6879 NPC128730
Remote Similarity 0.6875 NPC28669
Remote Similarity 0.6875 NPC294470
Remote Similarity 0.6872 NPC470422
Remote Similarity 0.6871 NPC184053
Remote Similarity 0.6859 NPC473019
Remote Similarity 0.6859 NPC939
Remote Similarity 0.6857 NPC470081
Remote Similarity 0.6849 NPC11824
Remote Similarity 0.6846 NPC94298
Remote Similarity 0.6846 NPC27633
Remote Similarity 0.6846 NPC204617
Remote Similarity 0.6845 NPC477941
Remote Similarity 0.6842 NPC475692
Remote Similarity 0.6839 NPC286683
Remote Similarity 0.6839 NPC472405
Remote Similarity 0.6835 NPC66643
Remote Similarity 0.6835 NPC273984
Remote Similarity 0.6831 NPC176971
Remote Similarity 0.6829 NPC27220
Remote Similarity 0.6828 NPC471813
Remote Similarity 0.6828 NPC471805
Remote Similarity 0.6826 NPC129650
Remote Similarity 0.6825 NPC313541
Remote Similarity 0.6821 NPC295317
Remote Similarity 0.6815 NPC285776
Remote Similarity 0.6815 NPC109778
Remote Similarity 0.6813 NPC471801
Remote Similarity 0.6813 NPC139519
Remote Similarity 0.681 NPC136095
Remote Similarity 0.6809 NPC38209
Remote Similarity 0.6806 NPC234639
Remote Similarity 0.68 NPC264976
Remote Similarity 0.6796 NPC175804
Remote Similarity 0.6795 NPC2401
Remote Similarity 0.6792 NPC288743
Remote Similarity 0.679 NPC253616
Remote Similarity 0.6788 NPC473090
Remote Similarity 0.6788 NPC200207
Remote Similarity 0.6786 NPC211811
Remote Similarity 0.6783 NPC157473
Remote Similarity 0.6783 NPC151530
Remote Similarity 0.6774 NPC237868
Remote Similarity 0.6774 NPC471812
Remote Similarity 0.6774 NPC474476
Remote Similarity 0.6774 NPC471804
Remote Similarity 0.6772 NPC125153
Remote Similarity 0.6768 NPC474037
Remote Similarity 0.6768 NPC470856
Remote Similarity 0.6765 NPC295650
Remote Similarity 0.6765 NPC98028
Remote Similarity 0.6763 NPC472404
Remote Similarity 0.6761 NPC473855
Remote Similarity 0.6758 NPC28160
Remote Similarity 0.6758 NPC471802
Remote Similarity 0.6758 NPC472606
Remote Similarity 0.6757 NPC188907
Remote Similarity 0.6753 NPC107846
Remote Similarity 0.6753 NPC30216
Remote Similarity 0.6752 NPC473247
Remote Similarity 0.6748 NPC36414
Remote Similarity 0.6747 NPC470216
Remote Similarity 0.6738 NPC179686
Remote Similarity 0.6738 NPC298224
Remote Similarity 0.6732 NPC151237
Remote Similarity 0.6732 NPC27198
Remote Similarity 0.6732 NPC311219
Remote Similarity 0.6731 NPC475496
Remote Similarity 0.6731 NPC49852
Remote Similarity 0.6731 NPC16651
Remote Similarity 0.6731 NPC32163
Remote Similarity 0.6731 NPC121104
Remote Similarity 0.673 NPC111888
Remote Similarity 0.673 NPC50763
Remote Similarity 0.6728 NPC61546
Remote Similarity 0.6728 NPC72452
Remote Similarity 0.6728 NPC268081
Remote Similarity 0.6727 NPC150023
Remote Similarity 0.6726 NPC294972
Remote Similarity 0.6722 NPC188618
Remote Similarity 0.6721 NPC306240
Remote Similarity 0.6712 NPC233238
Remote Similarity 0.6711 NPC131192
Remote Similarity 0.671 NPC2771
Remote Similarity 0.671 NPC65041
Remote Similarity 0.6709 NPC298268
Remote Similarity 0.6709 NPC299010
Remote Similarity 0.6709 NPC86774
Remote Similarity 0.6709 NPC327457
Remote Similarity 0.6708 NPC66705
Remote Similarity 0.6708 NPC303217
Remote Similarity 0.6708 NPC125269
Remote Similarity 0.6707 NPC80098
Remote Similarity 0.6707 NPC326065
Remote Similarity 0.6707 NPC79908
Remote Similarity 0.6707 NPC230902
Remote Similarity 0.6707 NPC291153
Remote Similarity 0.6707 NPC171656
Remote Similarity 0.6706 NPC116822
Remote Similarity 0.6705 NPC472623
Remote Similarity 0.6705 NPC269383
Remote Similarity 0.6705 NPC313922
Remote Similarity 0.6705 NPC151030
Remote Similarity 0.6705 NPC474096
Remote Similarity 0.6703 NPC45072
Remote Similarity 0.669 NPC283546
Remote Similarity 0.6688 NPC473907
Remote Similarity 0.6688 NPC50583
Remote Similarity 0.6687 NPC159418
Remote Similarity 0.6687 NPC325625
Remote Similarity 0.6687 NPC103001
Remote Similarity 0.6687 NPC283823
Remote Similarity 0.6687 NPC472840
Remote Similarity 0.6684 NPC313386
Remote Similarity 0.6684 NPC316091
Remote Similarity 0.6667 NPC161611
Remote Similarity 0.6667 NPC240664
Remote Similarity 0.6667 NPC474388
Remote Similarity 0.6667 NPC221185
Remote Similarity 0.6667 NPC279596
Remote Similarity 0.6667 NPC472535
Remote Similarity 0.6667 NPC204579
Remote Similarity 0.6667 NPC474170
Remote Similarity 0.6667 NPC314329
Remote Similarity 0.6667 NPC220369
Remote Similarity 0.6667 NPC110211

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  301.00
ALogP  0.7701
MLogP  2.23
XLogP  1.881
HDA  3
HBD  0
Rotatable Bonds  10
TPSA  66.43
RO5 Violation  0