Secondary metabolite: Agaridoxin



Agaridoxin
Summary
Molecular formula: C11H14N2O5
SMILES: NC(=O)CC[C@@H](C(=O)O)Nc1ccc(c(c1)O)O
InChI: InChI=1S/C11H14N2O5/c12-10(16)4-2-7(11(17)18)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,13-15H,2,4H2,(H2,12,16)(H,17,18)/t7-/m0/s1
InChIKey: SGMDQKBASJSDDV-ZETCQYMHSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organic acids and derivatives
Class: Carboxylic acids and derivatives
Sub class: Amino acids, peptides, and analogues
Synonymous chemical names:
agaridoxin
Chemical structure download



Agaridoxin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 254.24
Log P RDKit 0.23
Topological polar surface area (Å2) RDKit 132.88
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.09
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 3
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.27
Shape complexity RDKit 0.27
Number of rotatable bonds SwissADME 6
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1



Agaridoxin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer’s 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Number of Leadlikeness violations SwissADME 0
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.36



Agaridoxin
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.83
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No




Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo