IMPPAT Phytochemical information: 
7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
Summary

SMILES: O=C1CC(C)(C)Oc2c1ccc(c2)O
InChI: InChI=1S/C11H12O3/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5,12H,6H2,1-2H3
InChIKey: PHEWNYMTGPOCOP-UHFFFAOYSA-N
DeepSMILES: O=CCCC)C)Occ6cccc6)O
Scaffold Graph/Node/Bond level: O=C1CCOc2ccccc21
Scaffold Graph/Node level: OC1CCOC2CCCCC12
Scaffold Graph level: CC1CCCC2CCCCC12
Functional groups: cC(=O)C; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzopyrans
ClassyFire Subclass: 1-benzopyrans
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Meroterpenoids
NP Classifier Class: Merohemiterpenoids
Synonymous chemical names:
7-hydroxy-2,2-dimethylchroman-4-one
External chemical identifiers:
CID:CID_600902; ChEMBL:CHEMBL1413378; ZINC:ZINC000004092716; SureChEMBL:SCHEMBL1983108; MolPort-000-856-026
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 192.21
Log P RDKit 2.14
Topological polar surface area (Å2) RDKit 46.53
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 14
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 7
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.36
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 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
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 2
7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
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 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.684552
7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.31
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 No