IMPPAT Phytochemical information: 
6-(1-Ethoxyethyl)-7-methoxy-2,2-dimethyl-2H-1-benzopyran

6-(1-Ethoxyethyl)-7-methoxy-2,2-dimethyl-2H-1-benzopyran
Summary

SMILES: CCOC(c1cc2C=CC(Oc2cc1OC)(C)C)C
InChI: InChI=1S/C16H22O3/c1-6-18-11(2)13-9-12-7-8-16(3,4)19-14(12)10-15(13)17-5/h7-11H,6H2,1-5H3
InChIKey: PBLPXDGEZTUWSO-UHFFFAOYSA-N
DeepSMILES: CCOCcccC=CCOc6cc%10OC))))))C)C)))))))C
Scaffold Graph/Node/Bond level: C1=Cc2ccccc2OC1
Scaffold Graph/Node level: C1CCC2OCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: COC; cC=CC; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzopyrans
ClassyFire Subclass: 1-benzopyrans
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
6-(1-ethoxyethyl)-7-methoxy-2,2-dimethylchromene
External chemical identifiers:
CID:CID_14427468
Chemical structure download


6-(1-Ethoxyethyl)-7-methoxy-2,2-dimethyl-2H-1-benzopyran
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 262.35
Log P RDKit 3.98
Topological polar surface area (Å2) RDKit 27.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.06
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 4
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


6-(1-Ethoxyethyl)-7-methoxy-2,2-dimethyl-2H-1-benzopyran
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 0.821182


6-(1-Ethoxyethyl)-7-methoxy-2,2-dimethyl-2H-1-benzopyran
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 -5.60
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