Secondary metabolite: Blazeispirol F



Blazeispirol F
Summary
Molecular formula: C24H34O4
SMILES: C[C@H]1[C@H]2CC[C@]3([C@]2(C)CCc2c3ccc(c2C)O)O[C@]21OC([C@H]([C@H]2O)C)(C)C
InChI: InChI=1S/C24H34O4/c1-13-16-9-11-22(6)17-10-12-23(22,18(16)7-8-19(13)25)28-24(14(17)2)20(26)15(3)21(4,5)27-24/h7-8,14-15,17,20,25-26H,9-12H2,1-6H3/t14-,15-,17+,20+,22+,23-,24-/m0/s1
InChIKey: BDAPRCLUBGTBFD-PBRODLAQSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compounds
Class: Naphthopyrans
Synonymous chemical names:
blazeispirol f
Chemical structure download



Blazeispirol F
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 386.53
Log P RDKit 4.43
Topological polar surface area (Å2) RDKit 58.92
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 28
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.29
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 18
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.75
Shape complexity RDKit 0.75
Number of rotatable bonds SwissADME 0
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5



Blazeispirol F
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 Bad
GSK 4/400 filter RDKit Bad
Number of Leadlikeness violations SwissADME 2
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.69



Blazeispirol F
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.68
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes




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