Drug Information

Drug ID:  NPD8825
Drug Name:  Orotic Acid
Molecular Formula:  C5H4N2O4
Canonical SMILES:  Oc1nc(O)nc(c1)C(=O)O
Standard InCHI:  InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
Standard InCHIKey:  PXQPEWDEAKTCGB-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8825

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC260919
Intermediate Similarity 0.7879 NPC248627
Remote Similarity 0.6127 NPC27699
Remote Similarity 0.6108 NPC118135
Remote Similarity 0.6108 NPC314440
Remote Similarity 0.6069 NPC224632
Remote Similarity 0.6012 NPC85443
Remote Similarity 0.5843 NPC278874
Remote Similarity 0.5833 NPC208751
Remote Similarity 0.581 NPC164664
Remote Similarity 0.5798 NPC230805
Remote Similarity 0.5778 NPC253810
Remote Similarity 0.5778 NPC105758
Remote Similarity 0.5778 NPC476688
Remote Similarity 0.5778 NPC476686
Remote Similarity 0.5767 NPC144381
Remote Similarity 0.5746 NPC208060
Remote Similarity 0.573 NPC477891
Remote Similarity 0.573 NPC144114
Remote Similarity 0.5728 NPC48317
Remote Similarity 0.5706 NPC302159
Remote Similarity 0.5628 NPC303225

Drug Structure

External Identifiers

TTD   DNC001065
DrugBank   DB02262
ChEMBL   CHEMBL1235017
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D00055
PubChem CID  
ChEBI   16742
CAS Number  65-86-1

Drug Properties

Molecular Weight  156.02
ALogP  -1.1604
MLogP  1.35
XLogP  -0.837
HDA  4
HBD  3
Rotatable Bonds  4
TPSA  103.54
RO5 Violation  0