Drug Information

Drug ID:  NPD8809
Drug Name:  Ornithine
Molecular Formula:  C5H12N2O2
Canonical SMILES:  N[C@H](C(=O)O)CCCN
Standard InCHI:  "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1"
Standard InCHIKey:  AHLPHDHHMVZTML-BYPYZUCNSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8809

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 NPC140872
High Similarity 1.0 NPC93081
High Similarity 1.0 NPC326391
High Similarity 1.0 NPC611983
Intermediate Similarity 0.75 NPC318348
Intermediate Similarity 0.75 NPC112890
Intermediate Similarity 0.75 NPC316231
Intermediate Similarity 0.75 NPC37819
Intermediate Similarity 0.75 NPC612038
Remote Similarity 0.6818 NPC329263
Remote Similarity 0.6818 NPC304470
Remote Similarity 0.6818 NPC272830
Remote Similarity 0.6522 NPC292388
Remote Similarity 0.6522 NPC317178
Remote Similarity 0.6522 NPC264169
Remote Similarity 0.6522 NPC279901
Remote Similarity 0.6522 NPC232343
Remote Similarity 0.6522 NPC549559
Remote Similarity 0.6522 NPC601942
Remote Similarity 0.625 NPC514618
Remote Similarity 0.6087 NPC118459
Remote Similarity 0.6087 NPC45410
Remote Similarity 0.6087 NPC327698
Remote Similarity 0.6087 NPC53449
Remote Similarity 0.6087 NPC328956
Remote Similarity 0.6087 NPC490188
Remote Similarity 0.6087 NPC611767
Remote Similarity 0.6 NPC167986
Remote Similarity 0.6 NPC324453
Remote Similarity 0.6 NPC188825
Remote Similarity 0.6 NPC56112
Remote Similarity 0.6 NPC291186
Remote Similarity 0.6 NPC609612
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 0.5862 NPC287918
Remote Similarity 0.5862 NPC109409
Remote Similarity 0.5806 NPC318788
Remote Similarity 0.5769 NPC198215
Remote Similarity 0.5769 NPC282102
Remote Similarity 0.5769 NPC81865
Remote Similarity 0.5769 NPC292996
Remote Similarity 0.5769 NPC489950
Remote Similarity 0.5769 NPC533196
Remote Similarity 0.5769 NPC539689
Remote Similarity 0.5769 NPC573714
Remote Similarity 0.5769 NPC608987
Remote Similarity 0.5769 NPC611677
Remote Similarity 0.5556 NPC279661
Remote Similarity 0.5556 NPC183845
Remote Similarity 0.5556 NPC206122
Remote Similarity 0.5556 NPC300349
Remote Similarity 0.5556 NPC320522
Remote Similarity 0.5556 NPC102815
Remote Similarity 0.5556 NPC321352
Remote Similarity 0.5556 NPC322254
Remote Similarity 0.5556 NPC489880
Remote Similarity 0.5556 NPC542737
Remote Similarity 0.5517 NPC68974
Remote Similarity 0.5455 NPC237525
Remote Similarity 0.5455 NPC326212
Remote Similarity 0.5455 NPC4347
Remote Similarity 0.5417 NPC309658
Remote Similarity 0.5417 NPC607953
Remote Similarity 0.5417 NPC525794
Remote Similarity 0.5417 NPC604272
Remote Similarity 0.5385 NPC11433
Remote Similarity 0.5385 NPC302003
Remote Similarity 0.5385 NPC245346
Remote Similarity 0.5385 NPC605548
Remote Similarity 0.5385 NPC606538
Remote Similarity 0.5357 NPC112889
Remote Similarity 0.5357 NPC190184
Remote Similarity 0.5357 NPC197087
Remote Similarity 0.5357 NPC509055
Remote Similarity 0.5357 NPC529006
Remote Similarity 0.5357 NPC566408
Remote Similarity 0.5357 NPC592515
Remote Similarity 0.5312 NPC191597
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 0.52 NPC245027
Remote Similarity 0.52 NPC12498
Remote Similarity 0.52 NPC162620
Remote Similarity 0.52 NPC62045
Remote Similarity 0.52 NPC232152
Remote Similarity 0.52 NPC325965
Remote Similarity 0.52 NPC600228
Remote Similarity 0.52 NPC611834
Remote Similarity 0.5172 NPC105759
Remote Similarity 0.5172 NPC143914
Remote Similarity 0.5152 NPC328760

Drug Structure

External Identifiers

TTD  
DrugBank   DB00129
ChEMBL   CHEMBL446143
IUPHAR/BPS  
PharmaGKB   PA164783814
KEGG Drug  
PubChem CID   0
ChEBI   15729
CAS Number  70-26-8

Drug Properties

Molecular Weight  132.09
ALogP  -2.4611
MLogP  1.57
XLogP  -3.307
HDA  4
HBD  3
Rotatable Bonds  7
TPSA  89.34
RO5 Violation  0