IMPPAT Phytochemical information: 
4-Methyl-2-phenyl-1,3-dioxolane

4-Methyl-2-phenyl-1,3-dioxolane
Summary

SMILES: CC1COC(O1)c1ccccc1
InChI: InChI=1S/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKey: CDIKGISJRLTLRA-UHFFFAOYSA-N
DeepSMILES: CCCOCO5)cccccc6
Scaffold Graph/Node/Bond level: c1ccc(C2OCCO2)cc1
Scaffold Graph/Node level: C1CCC(C2OCCO2)CC1
Scaffold Graph level: C1CCC(C2CCCC2)CC1
Functional groups: cC1OCCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
NP Classifier Biosynthetic pathway: Polyketides
Synonymous chemical names:
1,3-dioxolane,4-methyl-2-phenyl-
External chemical identifiers:
CID:CID_595928; FDASRS:ELQ3FTL5B1; SureChEMBL:SCHEMBL531471; MolPort-002-538-250
Chemical structure download


4-Methyl-2-phenyl-1,3-dioxolane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 164.2
Log P RDKit 2.12
Topological polar surface area (Å2) RDKit 18.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 1
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 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


4-Methyl-2-phenyl-1,3-dioxolane
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 0.63


4-Methyl-2-phenyl-1,3-dioxolane
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 -6.05
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 No