IMPPAT Phytochemical information: 
3-(2,6-Dimethoxyphenyl)-2-methyl-4(3H)-quinazolinone

3-(2,6-Dimethoxyphenyl)-2-methyl-4(3H)-quinazolinone
Summary

SMILES: COc1cccc(c1n1c(C)nc2c(c1=O)cccc2)OC
InChI: InChI=1S/C17H16N2O3/c1-11-18-13-8-5-4-7-12(13)17(20)19(11)16-14(21-2)9-6-10-15(16)22-3/h4-10H,1-3H3
InChIKey: NYWYOMASDTXBQG-UHFFFAOYSA-N
DeepSMILES: COcccccc6ncC)nccc6=O))cccc6))))))))))OC
Scaffold Graph/Node/Bond level: O=c1c2ccccc2ncn1-c1ccccc1
Scaffold Graph/Node level: OC1C2CCCCC2NCN1C1CCCCC1
Scaffold Graph level: CC1C2CCCCC2CCC1C1CCCCC1
Functional groups: cOC; c-n(c)c; cnc; c=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazanaphthalenes
ClassyFire Subclass: Benzodiazines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Anthranilic acid alkaloids
NP Classifier Class: Quinazoline alkaloids
Synonymous chemical names:
3-(2,6-dimethoxyphenyl)-2-methyl-4(3h)-quinazolinone
External chemical identifiers:
CID:CID_626529; SureChEMBL:SCHEMBL1962867
Chemical structure download


3-(2,6-Dimethoxyphenyl)-2-methyl-4(3H)-quinazolinone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 296.33
Log P RDKit 2.71
Topological polar surface area (Å2) RDKit 53.35
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 22
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 2
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 14
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.18
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
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


3-(2,6-Dimethoxyphenyl)-2-methyl-4(3H)-quinazolinone
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 0.75


3-(2,6-Dimethoxyphenyl)-2-methyl-4(3H)-quinazolinone
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 -6.63
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 Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No