IMPPAT Phytochemical information: 
4-H furo [2,3-b][1]benzopyran-4-one,2,3,dihydro-2,2,3,3-tetramethyl
4-H furo [2,3-b][1]benzopyran-4-one,2,3,dihydro-2,2,3,3-tetramethyl
Summary

SMILES: O=c1c2ccccc2oc2c1C(C)(C)C(O2)(C)C
InChI: InChI=1S/C15H16O3/c1-14(2)11-12(16)9-7-5-6-8-10(9)17-13(11)18-15(14,3)4/h5-8H,1-4H3
InChIKey: ZDFKCYGYOJYXJU-UHFFFAOYSA-N
DeepSMILES: O=ccccccc6occ%10CC)C)CO5)C)C
Scaffold Graph/Node/Bond level: O=c1c2c(oc3ccccc13)OCC2
Scaffold Graph/Node level: OC1C2CCCCC2OC2OCCC21
Scaffold Graph level: CC1C2CCCCC2CC2CCCC21
Functional groups: c=O; coc; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Coumarins and derivatives
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Chromanes
NP Classifier Class: Chromones
Synonymous chemical names:
4-H furo [2,3-b][1]benzopyran-4-one,2,3,dihydro-2,2,3,3-tetramethyl
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
4-H furo [2,3-b][1]benzopyran-4-one,2,3,dihydro-2,2,3,3-tetramethyl
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 244.29
Log P RDKit 3.24
Topological polar surface area (Å2) RDKit 39.44
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 3
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 3
4-H furo [2,3-b][1]benzopyran-4-one,2,3,dihydro-2,2,3,3-tetramethyl
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.71
4-H furo [2,3-b][1]benzopyran-4-one,2,3,dihydro-2,2,3,3-tetramethyl
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME 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 -5.48
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No