Drug Information

Drug ID:  NPD9566
Drug Name:  L-Phenylalanine
Molecular Formula:  C9H11NO2
Canonical SMILES:  N[C@H](C(=O)O)Cc1ccccc1
Standard InCHI:  "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1"
Standard InCHIKey:  COLNVLDHVKWLRT-QMMMGPOBSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  TTD; DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9566

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 NPC10781
High Similarity 1.0 NPC293628
High Similarity 1.0 NPC122493
High Similarity 1.0 NPC602629
High Similarity 1.0 NPC605924
High Similarity 1.0 NPC611640
Remote Similarity 0.6875 NPC67043
Remote Similarity 0.6875 NPC575371
Remote Similarity 0.6667 NPC281686
Remote Similarity 0.6667 NPC188867
Remote Similarity 0.6667 NPC106551
Remote Similarity 0.6667 NPC599843
Remote Similarity 0.6667 NPC603535
Remote Similarity 0.6667 NPC608317
Remote Similarity 0.6571 NPC30324
Remote Similarity 0.6286 NPC326079
Remote Similarity 0.6216 NPC235289
Remote Similarity 0.6176 NPC324569
Remote Similarity 0.5946 NPC323302
Remote Similarity 0.5938 NPC318320
Remote Similarity 0.5833 NPC161593
Remote Similarity 0.5833 NPC286191
Remote Similarity 0.5833 NPC145888
Remote Similarity 0.5833 NPC16031
Remote Similarity 0.5833 NPC317571
Remote Similarity 0.5833 NPC611403
Remote Similarity 0.5676 NPC529642
Remote Similarity 0.5625 NPC127343
Remote Similarity 0.5625 NPC607175
Remote Similarity 0.5405 NPC94249
Remote Similarity 0.5405 NPC142638
Remote Similarity 0.5405 NPC317784
Remote Similarity 0.5405 NPC607358
Remote Similarity 0.5385 NPC48909
Remote Similarity 0.5385 NPC325412
Remote Similarity 0.5385 NPC239697
Remote Similarity 0.5366 NPC66518
Remote Similarity 0.5366 NPC607333
Remote Similarity 0.5294 NPC317645
Remote Similarity 0.5294 NPC220476
Remote Similarity 0.5294 NPC89455
Remote Similarity 0.5238 NPC321772
Remote Similarity 0.5238 NPC220547
Remote Similarity 0.5238 NPC612031
Remote Similarity 0.5152 NPC318319
Remote Similarity 0.5122 NPC121728
Remote Similarity 0.5122 NPC228039
Remote Similarity 0.5122 NPC596379

Drug Structure

External Identifiers

TTD   DAP000807
DrugBank   DB00120
ChEMBL   CHEMBL301523
IUPHAR/BPS  
PharmaGKB   PA450931
KEGG Drug   D00021
PubChem CID   6140
ChEBI   17295
CAS Number  63-91-2

Drug Properties

Molecular Weight  165.08
ALogP  -1.0844
MLogP  2.12
XLogP  0.441
HDA  3
HBD  2
Rotatable Bonds  5
TPSA  63.32
RO5 Violation  0