Secondary metabolite: Cordycedipeptide A



Cordycedipeptide A
Summary
Molecular formula: C10H17N3O3
SMILES: CC(C[C@H]1N=C(O)[C@H](N=C1O)CC(=N)O)C
InChI: InChI=1S/C10H17N3O3/c1-5(2)3-6-9(15)13-7(4-8(11)14)10(16)12-6/h5-7H,3-4H2,1-2H3,(H2,11,14)(H,12,16)(H,13,15)/t6-,7-/m1/s1
InChIKey: XZEBIUSMTQUFGY-RNFRBKRXSA-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:
cordycedipeptide a
Chemical structure download



Cordycedipeptide A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 227.26
Log P RDKit 1.62
Topological polar surface area (Å2) RDKit 109.26
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 3
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 7
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.7
Shape complexity RDKit 0.7
Number of rotatable bonds SwissADME 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
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



Cordycedipeptide A
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 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.43



Cordycedipeptide A
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 -7.2
Number of PAINS structural alerts SwissADME 0
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