Drug Information

Drug ID:  NPD255
Drug Name:  methyltyrosine
Molecular Formula:  C10H13NO3
Canonical SMILES:  Oc1ccc(cc1)CC(C(=O)O)(N)C
Standard InCHI:  "InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)"
Standard InCHIKey:  NHTGHBARYWONDQ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  TTD; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD255

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
Intermediate Similarity 0.7429 NPC321561
Intermediate Similarity 0.7429 NPC611679
Remote Similarity 0.5946 NPC281686
Remote Similarity 0.5946 NPC188867
Remote Similarity 0.5946 NPC106551
Remote Similarity 0.5946 NPC599843
Remote Similarity 0.5946 NPC603535
Remote Similarity 0.5946 NPC608317
Remote Similarity 0.5676 NPC245561
Remote Similarity 0.5676 NPC322003
Remote Similarity 0.5676 NPC499828
Remote Similarity 0.5641 NPC189166
Remote Similarity 0.5526 NPC13495
Remote Similarity 0.5526 NPC326187
Remote Similarity 0.5278 NPC316577
Remote Similarity 0.5278 NPC492863
Remote Similarity 0.525 NPC309808
Remote Similarity 0.525 NPC48525
Remote Similarity 0.525 NPC289381
Remote Similarity 0.525 NPC498634
Remote Similarity 0.5135 NPC137123
Remote Similarity 0.5135 NPC568233
Remote Similarity 0.5122 NPC221870
Remote Similarity 0.5122 NPC147601
Remote Similarity 0.5122 NPC104514
Remote Similarity 0.5122 NPC325521
Remote Similarity 0.5122 NPC166981
Remote Similarity 0.5122 NPC546983
Remote Similarity 0.5116 NPC319950

Drug Structure

External Identifiers

TTD   DAP000471
DrugBank  
ChEMBL  
IUPHAR/BPS   5094
PharmaGKB  
KEGG Drug  
PubChem CID   3125
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  195.09
ALogP  -0.9742
MLogP  2.12
XLogP  -1.467
HDA  3
HBD  3
Rotatable Bonds  7
TPSA  83.55
RO5 Violation  0