Drug Information

Drug ID:  NPD9480
Drug Name:  Guanabenz Acetate
Molecular Formula:  C8H8Cl2N4.C2H4O2
Canonical SMILES:  NC(=N)N/N=C/c1c(Cl)cccc1Cl.CC(=O)O
Standard InCHI:  InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4)/b13-4+;
Standard InCHIKey:  MCSPBPXATWBACD-GAYQJXMFSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9480

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
Remote Similarity 0.6354 NPC121708
Remote Similarity 0.6354 NPC125144
Remote Similarity 0.6082 NPC229235
Remote Similarity 0.605 NPC77294
Remote Similarity 0.6044 NPC119076
Remote Similarity 0.5918 NPC219246
Remote Similarity 0.5914 NPC200624
Remote Similarity 0.59 NPC112609
Remote Similarity 0.59 NPC122327
Remote Similarity 0.59 NPC113000
Remote Similarity 0.5897 NPC471310
Remote Similarity 0.5842 NPC276699
Remote Similarity 0.58 NPC244738
Remote Similarity 0.5798 NPC474559
Remote Similarity 0.5784 NPC139658
Remote Similarity 0.5752 NPC469330
Remote Similarity 0.5752 NPC7067
Remote Similarity 0.5728 NPC98269
Remote Similarity 0.5728 NPC325662
Remote Similarity 0.5728 NPC290638
Remote Similarity 0.5727 NPC12429
Remote Similarity 0.5714 NPC149436
Remote Similarity 0.5714 NPC192623
Remote Similarity 0.5699 NPC18259
Remote Similarity 0.5673 NPC12857
Remote Similarity 0.5652 NPC198841
Remote Similarity 0.5652 NPC269586
Remote Similarity 0.5625 NPC50266
Remote Similarity 0.5614 NPC322040
Remote Similarity 0.5607 NPC14326

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  230.01
ALogP  0.9849
MLogP  1.68
XLogP  3.411
HDA  4
HBD  3
Rotatable Bonds  6
TPSA  74.26
RO5 Violation  0