IMPPAT Phytochemical information: 
3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole

3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole
Summary

SMILES: Cc1noc(c1)C1=C(C)CCCC1(C)C
InChI: InChI=1S/C13H19NO/c1-9-6-5-7-13(3,4)12(9)11-8-10(2)14-15-11/h8H,5-7H2,1-4H3
InChIKey: QVKQFCMMIVRMCV-UHFFFAOYSA-N
DeepSMILES: Ccnocc5)C=CC)CCCC6C)C
Scaffold Graph/Node/Bond level: C1=C(c2ccno2)CCCC1
Scaffold Graph/Node level: C1CCC(C2CCNO2)CC1
Scaffold Graph level: C1CCC(C2CCCC2)CC1
Functional groups: cnoc; cC(=C(C)C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Azoles
ClassyFire Subclass: Isoxazoles
Synonymous chemical names:
3-methyl-5-(2,6,6-trimethyl-cyclohex-1 -en-1-yl)-isoxazole
External chemical identifiers:
CID:CID_3016055; SureChEMBL:SCHEMBL10645189
Chemical structure download


3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 205.3
Log P RDKit 3.97
Topological polar surface area (Å2) RDKit 26.03
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 2
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 5
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.62
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
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-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole
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 0.693051


3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole
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 -5.20
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