Drug Information

Drug ID:  NPD3600
Drug Name:  
Molecular Formula:  C19H25O5P
Canonical SMILES:  Cc1cc(OCP(=O)(O)O)cc(c1Cc1ccc(c(c1)C(C)C)O)C
Standard InCHI:  InChI=1S/C19H25O5P/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)24-11-25(21,22)23/h5-9,12,20H,10-11H2,1-4H3,(H2,21,22,23)
Standard InCHIKey:  SVXLLCKJKRYATC-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3600

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   DNC009051
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   15941848
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  364.14
ALogP  1.1924
MLogP  2.89
XLogP  4.294
HDA  3
HBD  3
Rotatable Bonds  13
TPSA  96.8
RO5 Violation  0