Drug Information

Drug ID:  NPD3926
Drug Name:  BNC-105
Molecular Formula:  C20H21O10P
Canonical SMILES:  COc1cc(cc(c1OC)OC)C(=O)c1c(C)oc2c1ccc(c2OP(=O)([O-])[O-])OC
Standard InCHI:  InChI=1S/C20H21O10P/c1-10-16(17(21)11-8-14(26-3)19(28-5)15(9-11)27-4)12-6-7-13(25-2)20(18(12)29-10)30-31(22,23)24/h6-9H,1-5H3,(H2,22,23,24)/p-2
Standard InCHIKey:  MYDHDVLPMRNDAZ-UHFFFAOYSA-L
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3926

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

Drug Structure

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External Identifiers

TTD   DIB013712
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  450.07
ALogP  -1.9373
MLogP  2.45
XLogP  0.579
HDA  4
HBD  0
Rotatable Bonds  15
TPSA  149.36
RO5 Violation  0