Drug Information

Drug ID:  NPD9475
Drug Name:  
Molecular Formula:  C8H7Cl2NO2
Canonical SMILES:  COC(=Nc1ccc(c(c1)Cl)Cl)O
Standard InCHI:  InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)
Standard InCHIKey:  WOZQBERUBLYCEG-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9475

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 0.8365 NPC313810
Intermediate Similarity 0.7879 NPC240134
Intermediate Similarity 0.7245 NPC307456
Intermediate Similarity 0.71 NPC15839
Remote Similarity 0.6757 NPC316435
Remote Similarity 0.6701 NPC66775
Remote Similarity 0.6636 NPC78154
Remote Similarity 0.6604 NPC297532
Remote Similarity 0.648 NPC317564
Remote Similarity 0.6455 NPC476483
Remote Similarity 0.6392 NPC271732
Remote Similarity 0.6343 NPC313352
Remote Similarity 0.633 NPC92689
Remote Similarity 0.616 NPC125416
Remote Similarity 0.6139 NPC301874
Remote Similarity 0.6064 NPC134584
Remote Similarity 0.6017 NPC474430
Remote Similarity 0.6014 NPC473874
Remote Similarity 0.5981 NPC134825
Remote Similarity 0.595 NPC76327
Remote Similarity 0.592 NPC264782
Remote Similarity 0.5896 NPC469949
Remote Similarity 0.5882 NPC178681
Remote Similarity 0.5882 NPC471310
Remote Similarity 0.5872 NPC229477
Remote Similarity 0.5854 NPC255721
Remote Similarity 0.5806 NPC9336
Remote Similarity 0.5804 NPC107135
Remote Similarity 0.5766 NPC43655
Remote Similarity 0.5763 NPC75496
Remote Similarity 0.5714 NPC30445
Remote Similarity 0.5714 NPC111233
Remote Similarity 0.5674 NPC325599
Remote Similarity 0.5664 NPC315403
Remote Similarity 0.5625 NPC262295

Drug Structure

External Identifiers

TTD   DIB008842
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   15969
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  218.99
ALogP  2.0601
MLogP  1.79
XLogP  2.992
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  41.82
RO5 Violation  0