Drug Information

Drug ID:  NPD9718
Drug Name:  "3,5 Dibromotyrosine"
Molecular Formula:  C9H9Br2NO3
Canonical SMILES:  OC(=O)[C@H](Cc1cc(Br)c(c(c1)Br)O)N
Standard InCHI:  "InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1"
Standard InCHIKey:  COESHZUDRKCEPA-ZETCQYMHSA-N
Max Developmental Stage:  Pre-clinical
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9718

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC142638
High Similarity 1.0 NPC317784
High Similarity 1.0 NPC607358
Intermediate Similarity 0.7105 NPC48909
Intermediate Similarity 0.7105 NPC239697
Remote Similarity 0.6486 NPC574729
Remote Similarity 0.6444 NPC197239
Remote Similarity 0.6444 NPC326860
Remote Similarity 0.6444 NPC611643
Remote Similarity 0.6316 NPC94249
Remote Similarity 0.5789 NPC281686
Remote Similarity 0.5789 NPC188867
Remote Similarity 0.5789 NPC106551
Remote Similarity 0.5789 NPC599843
Remote Similarity 0.5789 NPC603535
Remote Similarity 0.5789 NPC608317
Remote Similarity 0.5714 NPC328137
Remote Similarity 0.5714 NPC259800
Remote Similarity 0.5682 NPC582209
Remote Similarity 0.55 NPC161593
Remote Similarity 0.55 NPC145888
Remote Similarity 0.55 NPC16031
Remote Similarity 0.55 NPC611403
Remote Similarity 0.5417 NPC318984
Remote Similarity 0.5405 NPC10781
Remote Similarity 0.5405 NPC293628
Remote Similarity 0.5405 NPC122493
Remote Similarity 0.5405 NPC602629
Remote Similarity 0.5405 NPC605924
Remote Similarity 0.5405 NPC611640
Remote Similarity 0.54 NPC282087
Remote Similarity 0.54 NPC317741
Remote Similarity 0.54 NPC609883
Remote Similarity 0.5366 NPC30324
Remote Similarity 0.5278 NPC115803
Remote Similarity 0.5227 NPC487933
Remote Similarity 0.5128 NPC575371
Remote Similarity 0.5116 NPC325412

Drug Structure

External Identifiers

TTD  
DrugBank   DB07637
ChEMBL   CHEMBL1232132
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI   28335
CAS Number  300-38-9

Drug Properties

Molecular Weight  336.89
ALogP  0.2329
MLogP  1.79
XLogP  -0.709
HDA  3
HBD  3
Rotatable Bonds  8
TPSA  83.55
RO5 Violation  0