Drug Information

Drug ID:  NPD8613
Drug Name:  Acetylglycinamide Chloral Hydrate
Molecular Formula:  C4H8N2O2.C2H3Cl3O2
Canonical SMILES:  OC(C(Cl)(Cl)Cl)O.CC(=NCC(=N)O)O
Standard InCHI:  InChI=1S/C4H8N2O2.C2H3Cl3O2/c1-3(7)6-2-4(5)8;3-2(4,5)1(6)7/h2H2,1H3,(H2,5,8)(H,6,7);1,6-7H
Standard InCHIKey:  IYWCBBFJDGWEAZ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8613

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 0.8125 NPC328698
Intermediate Similarity 0.7714 NPC69179
Intermediate Similarity 0.7222 NPC25237
Intermediate Similarity 0.7143 NPC318463
Intermediate Similarity 0.7059 NPC260324
Remote Similarity 0.6786 NPC85447
Remote Similarity 0.6667 NPC297220
Remote Similarity 0.6667 NPC321202
Remote Similarity 0.6562 NPC290188
Remote Similarity 0.65 NPC319114
Remote Similarity 0.641 NPC327250
Remote Similarity 0.6364 NPC254685
Remote Similarity 0.6341 NPC27836
Remote Similarity 0.6222 NPC328378
Remote Similarity 0.6061 NPC322649
Remote Similarity 0.6 NPC319972
Remote Similarity 0.6 NPC325909
Remote Similarity 0.6 NPC165568
Remote Similarity 0.5946 NPC328729
Remote Similarity 0.5909 NPC141953
Remote Similarity 0.5909 NPC153556
Remote Similarity 0.5882 NPC136014
Remote Similarity 0.5833 NPC95174
Remote Similarity 0.5806 NPC13890
Remote Similarity 0.5745 NPC319175
Remote Similarity 0.5714 NPC316889
Remote Similarity 0.5714 NPC321118
Remote Similarity 0.5676 NPC145895
Remote Similarity 0.5652 NPC180402
Remote Similarity 0.5652 NPC87359
Remote Similarity 0.56 NPC322573

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  116.06
ALogP  -0.3551
MLogP  1.46
XLogP  -0.43
HDA  4
HBD  3
Rotatable Bonds  5
TPSA  76.67
RO5 Violation  0