IMPPAT Phytochemical information: 
6-(1,2-Oxazol-5(2H)-ylidene)-4-(propan-2-yl)cyclohexa-2,4-dien-1-one

6-(1,2-Oxazol-5(2H)-ylidene)-4-(propan-2-yl)cyclohexa-2,4-dien-1-one
Summary

SMILES: Oc1ccc(cc1c1ccno1)C(C)C
InChI: InChI=1S/C12H13NO2/c1-8(2)9-3-4-11(14)10(7-9)12-5-6-13-15-12/h3-8,14H,1-2H3
InChIKey: LLFVBKFDJZAAAT-UHFFFAOYSA-N
DeepSMILES: Occcccc6cccno5)))))))CC)C
Scaffold Graph/Node/Bond level: c1ccc(-c2ccno2)cc1
Scaffold Graph/Node level: C1CCC(C2CCNO2)CC1
Scaffold Graph level: C1CCC(C2CCCC2)CC1
Functional groups: cO; cnoc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Cumenes
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Menthane monoterpenoids
Synonymous chemical names:
phenol,2-(5-isoxazolyl)-4-(1-methylethyl)-
External chemical identifiers:
CID:CID_136232084; ZINC:ZINC000002574002
Chemical structure download


6-(1,2-Oxazol-5(2H)-ylidene)-4-(propan-2-yl)cyclohexa-2,4-dien-1-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 203.24
Log P RDKit 3.17
Topological polar surface area (Å2) RDKit 46.26
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 1
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 9
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.25
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


6-(1,2-Oxazol-5(2H)-ylidene)-4-(propan-2-yl)cyclohexa-2,4-dien-1-one
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 0.814921


6-(1,2-Oxazol-5(2H)-ylidene)-4-(propan-2-yl)cyclohexa-2,4-dien-1-one
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 -5.55
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