Drug Information

Drug ID:  NPD258
Drug Name:  L-Alpha-methyldopa; Methyldopa
Molecular Formula:  C10H13NO4
Canonical SMILES:  OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C
Standard InCHI:  "InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1"
Standard InCHIKey:  CJCSPKMFHVPWAR-JTQLQIEISA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD258

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 NPC321561
High Similarity 1.0 NPC611679
Remote Similarity 0.6316 NPC161593
Remote Similarity 0.6316 NPC145888
Remote Similarity 0.6316 NPC16031
Remote Similarity 0.6316 NPC611403
Remote Similarity 0.6053 NPC222084
Remote Similarity 0.5897 NPC63126
Remote Similarity 0.5897 NPC263994
Remote Similarity 0.5897 NPC117193
Remote Similarity 0.5897 NPC606688
Remote Similarity 0.5897 NPC608696
Remote Similarity 0.5476 NPC98044
Remote Similarity 0.5455 NPC170509
Remote Similarity 0.5455 NPC519450
Remote Similarity 0.5349 NPC562172
Remote Similarity 0.5128 NPC326270

Drug Structure

External Identifiers

TTD   DAP000226
DrugBank   DB00968
ChEMBL   CHEMBL459
IUPHAR/BPS   5217
PharmaGKB   PA450453
KEGG Drug   D08205
PubChem CID   38853
ChEBI   61058
CAS Number  555-30-6

Drug Properties

Molecular Weight  211.08
ALogP  -1.4345
MLogP  2.01
XLogP  -2.001
HDA  3
HBD  4
Rotatable Bonds  8
TPSA  103.78
RO5 Violation  0