IMPPAT Phytochemical information: 
Phenol, 2,4-bis-(1,1-dimethylethyl), TMS
Phenol, 2,4-bis-(1,1-dimethylethyl), TMS
Summary

SMILES: C[Si](Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C)C
InChI: InChI=1S/C17H30OSi/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18-19(7,8)9/h10-12H,1-9H3
InChIKey: PNVRMDDGELICSY-UHFFFAOYSA-N
DeepSMILES: C[Si]Occcccc6)CC)C)C))))CC)C)C))))))C)C
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: cO[Si](C)(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Phenylpropanes
Synonymous chemical names:
2,4-bis-(1,1-dimethylethyl)-phenol, 2,4-bis(1,1-dimethylethyl)-phenol
External chemical identifiers:
CID:CID_528937
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Phenol, 2,4-bis-(1,1-dimethylethyl), TMS
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 278.51
Log P RDKit 5.5
Topological polar surface area (Å2) RDKit 9.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
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 6
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.65
Number of rotatable bonds RDKit 4
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 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
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 1
Phenol, 2,4-bis-(1,1-dimethylethyl), TMS
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.649449
Phenol, 2,4-bis-(1,1-dimethylethyl), TMS
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 -6.38
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes