IMPPAT Phytochemical information: 
4(1H)-Quinazolinone, 1-methyl-

4(1H)-Quinazolinone, 1-methyl-
Summary

SMILES: Cn1cnc(=O)c2c1cccc2
InChI: InChI=1S/C9H8N2O/c1-11-6-10-9(12)7-4-2-3-5-8(7)11/h2-6H,1H3
InChIKey: QAXCWBIVFCEYGG-UHFFFAOYSA-N
DeepSMILES: Cncnc=O)cc6cccc6
Scaffold Graph/Node/Bond level: O=c1nc[nH]c2ccccc12
Scaffold Graph/Node level: OC1NCNC2CCCCC12
Scaffold Graph level: CC1CCCC2CCCCC12
Functional groups: cn(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:
Glycorine, glycorine, 1-methyl-quinazol-4-one(glycorine)
External chemical identifiers:
CID:CID_18992; ZINC:ZINC000001609750; FDASRS:GHK8W83JM1; SureChEMBL:SCHEMBL1304538; MolPort-035-688-091
Chemical structure download


4(1H)-Quinazolinone, 1-methyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 160.18
Log P RDKit 0.93
Topological polar surface area (Å2) RDKit 34.89
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 3
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 8
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.11
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
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


4(1H)-Quinazolinone, 1-methyl-
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 0.57


4(1H)-Quinazolinone, 1-methyl-
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 -6.65
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