Drug Information

Drug ID:  NPD9048
Drug Name:  Arginine
Molecular Formula:  C6H14N4O2
Canonical SMILES:  NC(=N)NCCC[C@@H](C(=O)O)N
Standard InCHI:  "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1"
Standard InCHIKey:  ODKSFYDXXFIFQN-BYPYZUCNSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  TTD; DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9048

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 NPC226453
High Similarity 1.0 NPC103130
High Similarity 1.0 NPC211895
High Similarity 1.0 NPC611844
Intermediate Similarity 0.8182 NPC278881
Intermediate Similarity 0.7941 NPC38059
Intermediate Similarity 0.7941 NPC608429
Intermediate Similarity 0.7714 NPC478501
Intermediate Similarity 0.7714 NPC611659
Intermediate Similarity 0.7059 NPC118429
Intermediate Similarity 0.7059 NPC120635
Remote Similarity 0.6429 NPC588316
Remote Similarity 0.6316 NPC327985
Remote Similarity 0.6316 NPC133183
Remote Similarity 0.6316 NPC603044
Remote Similarity 0.6279 NPC479618
Remote Similarity 0.6279 NPC603984
Remote Similarity 0.6129 NPC282102
Remote Similarity 0.6129 NPC292996
Remote Similarity 0.6053 NPC240779
Remote Similarity 0.6053 NPC53738
Remote Similarity 0.5946 NPC598280
Remote Similarity 0.5714 NPC108358
Remote Similarity 0.5714 NPC331434
Remote Similarity 0.5714 NPC602198
Remote Similarity 0.5641 NPC478850
Remote Similarity 0.5641 NPC609636
Remote Similarity 0.5556 NPC6717
Remote Similarity 0.55 NPC142284
Remote Similarity 0.5405 NPC296427
Remote Similarity 0.5385 NPC118990
Remote Similarity 0.5385 NPC247535
Remote Similarity 0.5385 NPC538726
Remote Similarity 0.5294 NPC112889
Remote Similarity 0.5263 NPC130012

Drug Structure

External Identifiers

TTD   DIB008457; DIB013388
DrugBank   DB00125
ChEMBL   CHEMBL1485
IUPHAR/BPS  
PharmaGKB   PA448478
KEGG Drug   D02982
PubChem CID   0
ChEBI   16467
CAS Number  74-79-3

Drug Properties

Molecular Weight  174.11
ALogP  -2.1807
MLogP  1.46
XLogP  -2.924
HDA  6
HBD  5
Rotatable Bonds  9
TPSA  125.22
RO5 Violation  0