Drug Information

Drug ID:  NPD9569
Drug Name:  Levodopa
Molecular Formula:  C9H11NO4
Canonical SMILES:  OC(=O)[C@H](Cc1ccc(c(c1)O)O)N
Standard InCHI:  "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1"
Standard InCHIKey:  WTDRDQBEARUVNC-LURJTMIESA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9569

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 NPC161593
High Similarity 1.0 NPC145888
High Similarity 1.0 NPC16031
High Similarity 1.0 NPC611403
Intermediate Similarity 0.7143 NPC281686
Intermediate Similarity 0.7143 NPC188867
Intermediate Similarity 0.7143 NPC106551
Intermediate Similarity 0.7143 NPC599843
Intermediate Similarity 0.7143 NPC603535
Intermediate Similarity 0.7143 NPC608317
Intermediate Similarity 0.7027 NPC30324
Remote Similarity 0.6667 NPC325412
Remote Similarity 0.6486 NPC222084
Remote Similarity 0.6316 NPC63126
Remote Similarity 0.6316 NPC321561
Remote Similarity 0.6316 NPC263994
Remote Similarity 0.6316 NPC117193
Remote Similarity 0.6316 NPC606688
Remote Similarity 0.6316 NPC608696
Remote Similarity 0.6316 NPC611679
Remote Similarity 0.625 NPC48909
Remote Similarity 0.625 NPC239697
Remote Similarity 0.5952 NPC121728
Remote Similarity 0.5952 NPC228039
Remote Similarity 0.5952 NPC596379
Remote Similarity 0.5833 NPC10781
Remote Similarity 0.5833 NPC293628
Remote Similarity 0.5833 NPC122493
Remote Similarity 0.5833 NPC602629
Remote Similarity 0.5833 NPC605924
Remote Similarity 0.5833 NPC611640
Remote Similarity 0.5814 NPC66518
Remote Similarity 0.5814 NPC607333
Remote Similarity 0.5778 NPC227007
Remote Similarity 0.5556 NPC84551
Remote Similarity 0.5556 NPC604551
Remote Similarity 0.5526 NPC575371
Remote Similarity 0.55 NPC286191
Remote Similarity 0.55 NPC142638
Remote Similarity 0.55 NPC317784
Remote Similarity 0.55 NPC317571
Remote Similarity 0.55 NPC607358
Remote Similarity 0.5476 NPC98044
Remote Similarity 0.5349 NPC562172
Remote Similarity 0.5333 NPC321772
Remote Similarity 0.5128 NPC326270
Remote Similarity 0.5122 NPC326079
Remote Similarity 0.5111 NPC319346
Remote Similarity 0.5111 NPC519450

Drug Structure

External Identifiers

TTD   DIB006947; DAP000209
DrugBank   DB01235
ChEMBL   CHEMBL1009
IUPHAR/BPS   3639
PharmaGKB   PA450213
KEGG Drug   D00059
PubChem CID   6047
ChEBI   15765
CAS Number  59-92-7

Drug Properties

Molecular Weight  197.07
ALogP  -2.005
MLogP  1.9
XLogP  -2.111
HDA  3
HBD  4
Rotatable Bonds  7
TPSA  103.78
RO5 Violation  0