Secondary metabolite: Blazeispirol G



Blazeispirol G
Summary
Molecular formula: C25H36O5
SMILES: COc1ccc2c(c1C)[C@H](O)C[C@]1([C@@]32CC[C@@H]1[C@@H]([C@@]1(O3)OC([C@H]([C@H]1O)C)(C)C)C)C
InChI: InChI=1S/C25H36O5/c1-13-19(28-7)9-8-17-20(13)18(26)12-23(6)16-10-11-24(17,23)30-25(14(16)2)21(27)15(3)22(4,5)29-25/h8-9,14-16,18,21,26-27H,10-12H2,1-7H3/t14-,15-,16+,18+,21+,23+,24-,25-/m0/s1
InChIKey: MZTFHKCGOTZMAW-TUHYAZFOSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compounds
Class: Naphthopyrans
Synonymous chemical names:
blazeispirol g
Chemical structure download



Blazeispirol G
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 416.56
Log P RDKit 4.22
Topological polar surface area (Å2) RDKit 68.15
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 25
Number of heavy atoms RDKit 30
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.32
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 19
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.76
Shape complexity RDKit 0.76
Number of rotatable bonds SwissADME 1
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 G
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 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.72



Blazeispirol G
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 -6.42
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
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