Drug Information

Drug ID:  NPD8802
Drug Name:  Methionine
Molecular Formula:  C5H11NO2S
Canonical SMILES:  CSCC[C@@H](C(=O)O)N
Standard InCHI:  "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1"
Standard InCHIKey:  FFEARJCKVFRZRR-BYPYZUCNSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8802

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 NPC170739
High Similarity 1.0 NPC152451
High Similarity 1.0 NPC193989
High Similarity 1.0 NPC611828
Intermediate Similarity 0.7037 NPC602488
Remote Similarity 0.6786 NPC86555
Remote Similarity 0.6786 NPC491300
Remote Similarity 0.6552 NPC262150
Remote Similarity 0.6552 NPC197173
Remote Similarity 0.6552 NPC490011
Remote Similarity 0.6552 NPC573099
Remote Similarity 0.6429 NPC105759
Remote Similarity 0.6429 NPC143914
Remote Similarity 0.625 NPC302632
Remote Similarity 0.625 NPC204364
Remote Similarity 0.625 NPC602606
Remote Similarity 0.6 NPC499876
Remote Similarity 0.5714 NPC318724
Remote Similarity 0.5714 NPC125736
Remote Similarity 0.5714 NPC136159
Remote Similarity 0.5714 NPC56198
Remote Similarity 0.5625 NPC498196
Remote Similarity 0.5625 NPC519540
Remote Similarity 0.5625 NPC545851
Remote Similarity 0.5429 NPC322242
Remote Similarity 0.5417 NPC63621
Remote Similarity 0.5417 NPC326992
Remote Similarity 0.5417 NPC320262
Remote Similarity 0.5417 NPC121517
Remote Similarity 0.5417 NPC168375
Remote Similarity 0.5417 NPC600066
Remote Similarity 0.5357 NPC152452
Remote Similarity 0.5357 NPC317087
Remote Similarity 0.5185 NPC153370
Remote Similarity 0.5185 NPC34908
Remote Similarity 0.5135 NPC327946

Drug Structure

External Identifiers

TTD  
DrugBank   DB00134
ChEMBL   CHEMBL42336
IUPHAR/BPS  
PharmaGKB   PA450423
KEGG Drug   D04983
PubChem CID   0
ChEBI   57844
CAS Number  63-68-3

Drug Properties

Molecular Weight  149.05
ALogP  -0.7303
MLogP  1.57
XLogP  -1.853
HDA  3
HBD  2
Rotatable Bonds  7
TPSA  88.62
RO5 Violation  0