IMPPAT Phytochemical information: 
3-(2-Hydroxyethyl)quinazolin-4-one
3-(2-Hydroxyethyl)quinazolin-4-one
Summary

SMILES: OCCn1cnc2c(c1=O)cccc2
InChI: InChI=1S/C10H10N2O2/c13-6-5-12-7-11-9-4-2-1-3-8(9)10(12)14/h1-4,7,13H,5-6H2
InChIKey: OCFIUNGSKQZESJ-UHFFFAOYSA-N
DeepSMILES: OCCncnccc6=O))cccc6
Scaffold Graph/Node/Bond level: O=c1[nH]cnc2ccccc12
Scaffold Graph/Node level: OC1NCNC2CCCCC12
Scaffold Graph level: CC1CCCC2CCCCC12
Functional groups: CO; c=O; cn(C)c; cnc
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:
Echinozolinone, echinozolinone
External chemical identifiers:
CID:CID_12943120; ChEMBL:CHEMBL1163168; ZINC:ZINC000014684764; SureChEMBL:SCHEMBL875704; MolPort-006-808-608
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
3-(2-Hydroxyethyl)quinazolin-4-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 190.2
Log P RDKit 0.39
Topological polar surface area (Å2) RDKit 55.12
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 4
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 2
Shape complexity RDKit 0.2
Number of rotatable bonds RDKit 2
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
3-(2-Hydroxyethyl)quinazolin-4-one
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 0.74
3-(2-Hydroxyethyl)quinazolin-4-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.45
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