Drug Information

Drug ID:  NPD8991
Drug Name:  OXY-111A
Molecular Formula:  C6H12O21P6
Canonical SMILES:  OP1(=O)O[C@@H]2[C@H](OP(=O)(O1)O)[C@H]1OP(=O)(O)OP(=O)(O[C@@H]1[C@@H]1[C@@H]2OP(=O)(O)OP(=O)(O1)O)O
Standard InCHI:  InChI=1S/C6H12O21P6/c7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5/h1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t1-,2-,3-,4+,5-,6-/m0/s1
Standard InCHIKey:  HEDKSUBRULAYNO-CNWJWELYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8991

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 0.8958 NPC188428
High Similarity 0.8958 NPC318700
Intermediate Similarity 0.8269 NPC278465
Intermediate Similarity 0.8269 NPC322803
Intermediate Similarity 0.8269 NPC321102
Intermediate Similarity 0.8269 NPC325153
Intermediate Similarity 0.8039 NPC325822
Intermediate Similarity 0.8039 NPC61270
Intermediate Similarity 0.7308 NPC314613
Remote Similarity 0.6471 NPC99573
Remote Similarity 0.6471 NPC111882
Remote Similarity 0.6471 NPC102981
Remote Similarity 0.6471 NPC88278
Remote Similarity 0.6471 NPC227707
Remote Similarity 0.6452 NPC174485
Remote Similarity 0.6102 NPC103672
Remote Similarity 0.6102 NPC320043
Remote Similarity 0.6 NPC107091
Remote Similarity 0.6 NPC317626
Remote Similarity 0.6 NPC207656
Remote Similarity 0.6 NPC314821
Remote Similarity 0.6 NPC317501
Remote Similarity 0.5932 NPC329095
Remote Similarity 0.5789 NPC88638
Remote Similarity 0.5714 NPC3547

Drug Structure

External Identifiers

TTD   DIB001905
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  605.83
ALogP  -1.884
MLogP  -0.85
XLogP  -8.352
HDA  21
HBD  6
Rotatable Bonds  6
TPSA  365.73
RO5 Violation  2