Drug Information

Drug ID:  NPD9568
Drug Name:  Tyrosine
Molecular Formula:  C9H11NO3
Canonical SMILES:  OC(=O)[C@H](Cc1ccc(cc1)O)N
Standard InCHI:  "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1"
Standard InCHIKey:  OUYCCCASQSFEME-QMMMGPOBSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9568

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 NPC281686
High Similarity 1.0 NPC188867
High Similarity 1.0 NPC106551
High Similarity 1.0 NPC599843
High Similarity 1.0 NPC603535
High Similarity 1.0 NPC608317
Intermediate Similarity 0.7143 NPC161593
Intermediate Similarity 0.7143 NPC145888
Intermediate Similarity 0.7143 NPC16031
Intermediate Similarity 0.7143 NPC611403
Remote Similarity 0.6944 NPC30324
Remote Similarity 0.675 NPC321772
Remote Similarity 0.6667 NPC10781
Remote Similarity 0.6667 NPC293628
Remote Similarity 0.6667 NPC122493
Remote Similarity 0.6667 NPC602629
Remote Similarity 0.6667 NPC605924
Remote Similarity 0.6667 NPC611640
Remote Similarity 0.6579 NPC48909
Remote Similarity 0.6579 NPC325412
Remote Similarity 0.6579 NPC239697
Remote Similarity 0.6512 NPC17760
Remote Similarity 0.65 NPC66518
Remote Similarity 0.65 NPC607333
Remote Similarity 0.6471 NPC322005
Remote Similarity 0.6286 NPC245561
Remote Similarity 0.6286 NPC575371
Remote Similarity 0.625 NPC121728
Remote Similarity 0.625 NPC228039
Remote Similarity 0.625 NPC596379
Remote Similarity 0.6111 NPC326187
Remote Similarity 0.5833 NPC322003
Remote Similarity 0.5833 NPC499828
Remote Similarity 0.5814 NPC84551
Remote Similarity 0.5814 NPC604551
Remote Similarity 0.5789 NPC326079
Remote Similarity 0.5789 NPC286191
Remote Similarity 0.5789 NPC142638
Remote Similarity 0.5789 NPC317784
Remote Similarity 0.5789 NPC317571
Remote Similarity 0.5789 NPC607358
Remote Similarity 0.5682 NPC227007
Remote Similarity 0.5676 NPC13495
Remote Similarity 0.55 NPC323302
Remote Similarity 0.5385 NPC309808
Remote Similarity 0.5385 NPC189166
Remote Similarity 0.5385 NPC48525
Remote Similarity 0.5385 NPC498634
Remote Similarity 0.5366 NPC553125
Remote Similarity 0.5349 NPC319346
Remote Similarity 0.5319 NPC318984
Remote Similarity 0.5278 NPC137123
Remote Similarity 0.5278 NPC568233
Remote Similarity 0.525 NPC221870
Remote Similarity 0.525 NPC147601
Remote Similarity 0.525 NPC104514
Remote Similarity 0.525 NPC325521
Remote Similarity 0.525 NPC166981
Remote Similarity 0.525 NPC546983
Remote Similarity 0.5227 NPC582209
Remote Similarity 0.5122 NPC536266
Remote Similarity 0.5122 NPC563443
Remote Similarity 0.5122 NPC577966

Drug Structure

External Identifiers

TTD   DAP000808
DrugBank   DB00135
ChEMBL   CHEMBL925
IUPHAR/BPS  
PharmaGKB   PA451822
KEGG Drug   D00022
PubChem CID   6057
ChEBI   58315
CAS Number  60-18-4

Drug Properties

Molecular Weight  181.07
ALogP  -1.5447
MLogP  2.01
XLogP  -1.577
HDA  3
HBD  3
Rotatable Bonds  6
TPSA  83.55
RO5 Violation  0