Drug Information

Drug ID:  NPD1055
Drug Name:  Dipyrone Sodium
Molecular Formula:  C13H17N3O4S.Na
Canonical SMILES:  CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)[O-].[Na+]
Standard InCHI:  InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1
Standard InCHIKey:  DJGAAPFSPWAYTJ-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1055

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 NPC31651
High Similarity 0.9083 NPC20322
High Similarity 0.8532 NPC326792
Intermediate Similarity 0.7632 NPC75496
Remote Similarity 0.6364 NPC316104
Remote Similarity 0.6364 NPC162417
Remote Similarity 0.6325 NPC297532
Remote Similarity 0.6316 NPC134825
Remote Similarity 0.6312 NPC187231
Remote Similarity 0.6216 NPC471164
Remote Similarity 0.6216 NPC470301
Remote Similarity 0.62 NPC470822
Remote Similarity 0.619 NPC469560
Remote Similarity 0.6176 NPC177684
Remote Similarity 0.6176 NPC291962
Remote Similarity 0.6133 NPC478040
Remote Similarity 0.6131 NPC112373
Remote Similarity 0.6131 NPC258531
Remote Similarity 0.6131 NPC161956
Remote Similarity 0.6115 NPC254698
Remote Similarity 0.6111 NPC291610
Remote Similarity 0.6103 NPC228515
Remote Similarity 0.6099 NPC250476
Remote Similarity 0.6094 NPC313362
Remote Similarity 0.609 NPC296163
Remote Similarity 0.609 NPC57051
Remote Similarity 0.6068 NPC229477
Remote Similarity 0.6058 NPC226143
Remote Similarity 0.6029 NPC192209
Remote Similarity 0.6014 NPC316582
Remote Similarity 0.6 NPC307456
Remote Similarity 0.5971 NPC257490
Remote Similarity 0.595 NPC92689
Remote Similarity 0.5938 NPC474430
Remote Similarity 0.5933 NPC130251
Remote Similarity 0.5931 NPC231382
Remote Similarity 0.5897 NPC15839
Remote Similarity 0.5894 NPC301760
Remote Similarity 0.589 NPC53044
Remote Similarity 0.5886 NPC281094
Remote Similarity 0.5882 NPC218710
Remote Similarity 0.5874 NPC322433
Remote Similarity 0.5868 NPC315403
Remote Similarity 0.5854 NPC473661
Remote Similarity 0.5839 NPC325599
Remote Similarity 0.5833 NPC43655
Remote Similarity 0.5828 NPC315051
Remote Similarity 0.5828 NPC204156
Remote Similarity 0.5828 NPC207554
Remote Similarity 0.5828 NPC328270
Remote Similarity 0.5816 NPC39818
Remote Similarity 0.5804 NPC472244
Remote Similarity 0.5804 NPC470343
Remote Similarity 0.5804 NPC66775
Remote Similarity 0.5793 NPC150863
Remote Similarity 0.5793 NPC209389
Remote Similarity 0.5789 NPC471574
Remote Similarity 0.5786 NPC279385
Remote Similarity 0.5786 NPC179605
Remote Similarity 0.5772 NPC300299
Remote Similarity 0.5766 NPC288232
Remote Similarity 0.5759 NPC66936
Remote Similarity 0.5753 NPC472245
Remote Similarity 0.5753 NPC314431
Remote Similarity 0.5753 NPC280807
Remote Similarity 0.5752 NPC238499
Remote Similarity 0.5745 NPC103292
Remote Similarity 0.5738 NPC107135
Remote Similarity 0.5735 NPC187036
Remote Similarity 0.5734 NPC192533
Remote Similarity 0.5733 NPC267508
Remote Similarity 0.5733 NPC471123
Remote Similarity 0.5723 NPC117032
Remote Similarity 0.568 NPC476483
Remote Similarity 0.5677 NPC136002
Remote Similarity 0.5676 NPC207428
Remote Similarity 0.5658 NPC83214
Remote Similarity 0.5636 NPC306160
Remote Similarity 0.5625 NPC317642
Remote Similarity 0.5616 NPC476950
Remote Similarity 0.5614 NPC301874
Remote Similarity 0.5613 NPC308197
Remote Similarity 0.5613 NPC469537
Remote Similarity 0.5606 NPC473418
Remote Similarity 0.56 NPC184437

Drug Structure

External Identifiers

TTD   DNC000568
DrugBank   DB04817
ChEMBL   CHEMBL487894
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   59033
CAS Number  50567-35-6

Drug Properties

Molecular Weight  310.09
ALogP  -1.6039
MLogP  2.01
XLogP  1.362
HDA  7
HBD  0
Rotatable Bonds  8
TPSA  92.37
RO5 Violation  0