IMPPAT Phytochemical information: 
(2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene
(2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene
Summary

SMILES: CC1=C(CS(=O)(=O)c2ccccc2)C(CCC1)(C)C
InChI: InChI=1S/C16H22O2S/c1-13-8-7-11-16(2,3)15(13)12-19(17,18)14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKey: WQRHISGXRFLGKQ-UHFFFAOYSA-N
DeepSMILES: CC=CCS=O)=O)cccccc6))))))))CCCC6)))C)C
Scaffold Graph/Node/Bond level: O=S(=O)(CC1=CCCCC1)c1ccccc1
Scaffold Graph/Node level: OS(O)(CC1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(C)(CC1CCCCC1)C1CCCCC1
Functional groups: CC(=C(C)C)C; cS(C)(=O)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Benzenesulfonyl compounds
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
(2,6,6-trimethylcyclohex-1-enylmethanesulfonyl)benzene
External chemical identifiers:
CID:CID_586248; SureChEMBL:SCHEMBL3393374
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 278.42
Log P RDKit 3.99
Topological polar surface area (Å2) RDKit 34.14
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 1
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 8
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
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
(2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene
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 0.78
(2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene
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 -5.48
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No