Drug Information

Drug ID:  NPD8795
Drug Name:  Chloral Betaine
Molecular Formula:  C5H11NO2.C2H3Cl3O2
Canonical SMILES:  OC(C(Cl)(Cl)Cl)O.[O-]C(=O)C[N+](C)(C)C
Standard InCHI:  InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H
Standard InCHIKey:  ONAOIDNSINNZOA-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8795

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 NPC59650
Intermediate Similarity 0.7714 NPC1591
Intermediate Similarity 0.7429 NPC134570
Intermediate Similarity 0.7027 NPC216443
Remote Similarity 0.697 NPC326044
Remote Similarity 0.6905 NPC195448
Remote Similarity 0.6857 NPC260324
Remote Similarity 0.6829 NPC198301
Remote Similarity 0.6757 NPC229838
Remote Similarity 0.6286 NPC325909
Remote Similarity 0.625 NPC166294
Remote Similarity 0.625 NPC274550
Remote Similarity 0.625 NPC327250
Remote Similarity 0.6176 NPC136014
Remote Similarity 0.6176 NPC126681
Remote Similarity 0.6154 NPC69179
Remote Similarity 0.6042 NPC333075
Remote Similarity 0.6042 NPC274499
Remote Similarity 0.6042 NPC8488
Remote Similarity 0.5714 NPC326992
Remote Similarity 0.5714 NPC168375
Remote Similarity 0.5714 NPC121517
Remote Similarity 0.5714 NPC53449
Remote Similarity 0.5682 NPC40511
Remote Similarity 0.5625 NPC295832
Remote Similarity 0.5625 NPC198398
Remote Similarity 0.5625 NPC27359

Drug Structure

External Identifiers

TTD  
DrugBank   DB01494
ChEMBL   CHEMBL3833335
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  2218-68-0

Drug Properties

Molecular Weight  117.08
ALogP  -2.2564
MLogP  1.68
XLogP  -1.227
HDA  2
HBD  0
Rotatable Bonds  6
TPSA  40.13
RO5 Violation  0