Drug Information

Drug ID:  NPD9652
Drug Name:  Sedormid
Molecular Formula:  C9H16N2O2
Canonical SMILES:  C=CCC(C(=NC(=N)O)O)C(C)C
Standard InCHI:  InChI=1S/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)
Standard InCHIKey:  KSUUMAWCGDNLFK-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9652

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
Intermediate Similarity 0.7258 NPC21848
Intermediate Similarity 0.7258 NPC124849
Remote Similarity 0.625 NPC210999
Remote Similarity 0.6167 NPC261571
Remote Similarity 0.6066 NPC49494
Remote Similarity 0.6066 NPC188341
Remote Similarity 0.6032 NPC242930
Remote Similarity 0.5938 NPC4881
Remote Similarity 0.5932 NPC91044
Remote Similarity 0.5806 NPC195986
Remote Similarity 0.5781 NPC471992
Remote Similarity 0.5769 NPC314854
Remote Similarity 0.5769 NPC313911
Remote Similarity 0.5758 NPC321030
Remote Similarity 0.5758 NPC325734
Remote Similarity 0.5738 NPC307435
Remote Similarity 0.5738 NPC267692
Remote Similarity 0.5714 NPC303672
Remote Similarity 0.5672 NPC329003
Remote Similarity 0.5672 NPC325550
Remote Similarity 0.5672 NPC326524
Remote Similarity 0.5667 NPC87359
Remote Similarity 0.5667 NPC180402
Remote Similarity 0.5652 NPC477106
Remote Similarity 0.5645 NPC54542
Remote Similarity 0.5645 NPC243539
Remote Similarity 0.5645 NPC267340
Remote Similarity 0.5645 NPC145032
Remote Similarity 0.5645 NPC304223
Remote Similarity 0.5625 NPC13011
Remote Similarity 0.5625 NPC124382

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  184.12
ALogP  0.9071
MLogP  2.01
XLogP  2.213
HDA  4
HBD  3
Rotatable Bonds  9
TPSA  76.67
RO5 Violation  0