Drug Information

Drug ID:  NPD9044
Drug Name:  Lysine
Molecular Formula:  C6H14N2O2
Canonical SMILES:  NCCCC[C@@H](C(=O)O)N
Standard InCHI:  "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1"
Standard InCHIKey:  KDXKERNSBIXSRK-YFKPBYRVSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9044

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 NPC318348
High Similarity 1.0 NPC112890
High Similarity 1.0 NPC316231
High Similarity 1.0 NPC37819
High Similarity 1.0 NPC612038
Intermediate Similarity 0.75 NPC140872
Intermediate Similarity 0.75 NPC93081
Intermediate Similarity 0.75 NPC326391
Intermediate Similarity 0.75 NPC611983
Intermediate Similarity 0.7391 NPC292388
Intermediate Similarity 0.7391 NPC317178
Intermediate Similarity 0.7391 NPC264169
Intermediate Similarity 0.7391 NPC279901
Intermediate Similarity 0.7391 NPC232343
Intermediate Similarity 0.7391 NPC549559
Intermediate Similarity 0.7391 NPC601942
Intermediate Similarity 0.7143 NPC287918
Intermediate Similarity 0.7083 NPC514618
Intermediate Similarity 0.7 NPC318788
Remote Similarity 0.68 NPC167986
Remote Similarity 0.68 NPC188825
Remote Similarity 0.68 NPC56112
Remote Similarity 0.68 NPC291186
Remote Similarity 0.68 NPC609612
Remote Similarity 0.6538 NPC81865
Remote Similarity 0.6452 NPC191597
Remote Similarity 0.6296 NPC300349
Remote Similarity 0.625 NPC329263
Remote Similarity 0.625 NPC304470
Remote Similarity 0.625 NPC272830
Remote Similarity 0.6129 NPC223823
Remote Similarity 0.6129 NPC563551
Remote Similarity 0.6129 NPC573374
Remote Similarity 0.6071 NPC112889
Remote Similarity 0.5667 NPC566593
Remote Similarity 0.56 NPC118459
Remote Similarity 0.56 NPC45410
Remote Similarity 0.56 NPC327698
Remote Similarity 0.56 NPC53449
Remote Similarity 0.56 NPC328956
Remote Similarity 0.56 NPC490188
Remote Similarity 0.56 NPC611767
Remote Similarity 0.5556 NPC324453
Remote Similarity 0.5556 NPC259105
Remote Similarity 0.5484 NPC8086
Remote Similarity 0.5484 NPC320634
Remote Similarity 0.5484 NPC325139
Remote Similarity 0.5484 NPC499876
Remote Similarity 0.5417 NPC63621
Remote Similarity 0.5417 NPC326992
Remote Similarity 0.5417 NPC320262
Remote Similarity 0.5417 NPC121517
Remote Similarity 0.5417 NPC168375
Remote Similarity 0.5417 NPC600066
Remote Similarity 0.5357 NPC322416
Remote Similarity 0.5357 NPC198215
Remote Similarity 0.5357 NPC282102
Remote Similarity 0.5357 NPC292996
Remote Similarity 0.5357 NPC489950
Remote Similarity 0.5357 NPC533196
Remote Similarity 0.5357 NPC539689
Remote Similarity 0.5357 NPC573714
Remote Similarity 0.5357 NPC608987
Remote Similarity 0.5357 NPC611677
Remote Similarity 0.5312 NPC278209
Remote Similarity 0.5263 NPC304116
Remote Similarity 0.5172 NPC279661
Remote Similarity 0.5172 NPC183845
Remote Similarity 0.5172 NPC206122
Remote Similarity 0.5172 NPC276928
Remote Similarity 0.5172 NPC64250
Remote Similarity 0.5172 NPC14776
Remote Similarity 0.5172 NPC320522
Remote Similarity 0.5172 NPC323974
Remote Similarity 0.5172 NPC268927
Remote Similarity 0.5172 NPC102815
Remote Similarity 0.5172 NPC321352
Remote Similarity 0.5172 NPC322254
Remote Similarity 0.5172 NPC489880
Remote Similarity 0.5172 NPC542737
Remote Similarity 0.5172 NPC599877
Remote Similarity 0.5161 NPC68974
Remote Similarity 0.5152 NPC498196
Remote Similarity 0.5152 NPC519540
Remote Similarity 0.5152 NPC545851
Remote Similarity 0.5122 NPC531798

Drug Structure

External Identifiers

TTD  
DrugBank   DB00123
ChEMBL   CHEMBL8085
IUPHAR/BPS  
PharmaGKB   PA450280
KEGG Drug   D02304
PubChem CID   0
ChEBI   18019
CAS Number  56-87-1

Drug Properties

Molecular Weight  146.11
ALogP  -2.7491
MLogP  1.68
XLogP  -2.949
HDA  4
HBD  3
Rotatable Bonds  8
TPSA  89.34
RO5 Violation  0