Drug Information

Drug ID:  NPD8872
Drug Name:  L-Glutamate
Molecular Formula:  C5H9NO4
Canonical SMILES:  OC(=O)CC[C@@H](C(=O)O)N
Standard InCHI:  "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1"
Standard InCHIKey:  WHUUTDBJXJRKMK-VKHMYHEASA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8872

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 NPC137958
High Similarity 1.0 NPC291473
High Similarity 1.0 NPC273330
High Similarity 1.0 NPC608456
High Similarity 1.0 NPC608545
Remote Similarity 0.64 NPC322532
Remote Similarity 0.64 NPC611394
Remote Similarity 0.6154 NPC279661
Remote Similarity 0.6154 NPC183845
Remote Similarity 0.6154 NPC64745
Remote Similarity 0.6154 NPC137957
Remote Similarity 0.6154 NPC588364
Remote Similarity 0.6087 NPC607953
Remote Similarity 0.6087 NPC604272
Remote Similarity 0.5909 NPC63621
Remote Similarity 0.5909 NPC326992
Remote Similarity 0.5909 NPC320262
Remote Similarity 0.5909 NPC121517
Remote Similarity 0.5909 NPC168375
Remote Similarity 0.5909 NPC600066
Remote Similarity 0.5652 NPC208793
Remote Similarity 0.5652 NPC285322
Remote Similarity 0.5652 NPC118187
Remote Similarity 0.5652 NPC162282
Remote Similarity 0.5652 NPC605275
Remote Similarity 0.5652 NPC606035
Remote Similarity 0.5652 NPC611960
Remote Similarity 0.5417 NPC329263
Remote Similarity 0.5417 NPC18188
Remote Similarity 0.5417 NPC304470
Remote Similarity 0.5417 NPC118459
Remote Similarity 0.5417 NPC45410
Remote Similarity 0.5417 NPC309658
Remote Similarity 0.5417 NPC272830
Remote Similarity 0.5417 NPC327698
Remote Similarity 0.5417 NPC53449
Remote Similarity 0.5417 NPC328956
Remote Similarity 0.5417 NPC490188
Remote Similarity 0.5417 NPC525794
Remote Similarity 0.5417 NPC609525
Remote Similarity 0.5417 NPC611767
Remote Similarity 0.5238 NPC116709
Remote Similarity 0.5238 NPC21290
Remote Similarity 0.5238 NPC272614
Remote Similarity 0.5238 NPC7208
Remote Similarity 0.5238 NPC605942
Remote Similarity 0.5217 NPC493747
Remote Similarity 0.52 NPC292388
Remote Similarity 0.52 NPC245027
Remote Similarity 0.52 NPC317178
Remote Similarity 0.52 NPC12498
Remote Similarity 0.52 NPC162620
Remote Similarity 0.52 NPC62045
Remote Similarity 0.52 NPC28446
Remote Similarity 0.52 NPC264169
Remote Similarity 0.52 NPC232152
Remote Similarity 0.52 NPC315669
Remote Similarity 0.52 NPC279901
Remote Similarity 0.52 NPC325965
Remote Similarity 0.52 NPC232343
Remote Similarity 0.52 NPC549559
Remote Similarity 0.52 NPC601942
Remote Similarity 0.52 NPC600228
Remote Similarity 0.52 NPC610748
Remote Similarity 0.52 NPC611834
Remote Similarity 0.5172 NPC326234
Remote Similarity 0.5161 NPC542874
Remote Similarity 0.5152 NPC328760

Drug Structure

External Identifiers

TTD   DAP000015
DrugBank   DB00142
ChEMBL   CHEMBL575060
IUPHAR/BPS  
PharmaGKB   PA449776
KEGG Drug   D00007
PubChem CID   33032
ChEBI   16015
CAS Number  56-86-0

Drug Properties

Molecular Weight  147.05
ALogP  -1.6398
MLogP  1.46
XLogP  -3.349
HDA  5
HBD  3
Rotatable Bonds  7
TPSA  100.62
RO5 Violation  0