IMPPAT Phytochemical information: 
2-tert-Butyl-4-methoxyphenol
2-tert-Butyl-4-methoxyphenol
Summary

SMILES: COc1ccc(c(c1)C(C)(C)C)O
InChI: InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
InChIKey: MRBKEAMVRSLQPH-UHFFFAOYSA-N
DeepSMILES: COcccccc6)CC)C)C)))O
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: cOC; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenols
ClassyFire Subclass: Methoxyphenols
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
3-tert-butyl-4-hydroxyanisole
External chemical identifiers:
CID:CID_8456; ChEMBL:CHEMBL192451; ChEBI:CHEBI:76358; ZINC:ZINC000000001080; FDASRS:62RAC24292; SureChEMBL:SCHEMBL35535; MolPort-001-790-885
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-tert-Butyl-4-methoxyphenol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 180.25
Log P RDKit 2.7
Topological polar surface area (Å2) RDKit 29.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 13
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 5
Shape complexity RDKit 0.45
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 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
2-tert-Butyl-4-methoxyphenol
Drug-likeness
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 0.71962
2-tert-Butyl-4-methoxyphenol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.16
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
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
2-tert-Butyl-4-methoxyphenol
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000773ENSG00000169083AR367NPASS
TAR_EXP_000720ENSG00000106211HSPB13315NPASS
TAR_EXP_000519ENSG00000171298GAA2548NPASS
TAR_EXP_000411ENSG00000165092ALDH1A1216NPASS
TAR_EXP_000102ENSG00000091428RAPGEF411069NPASS
TAR_EXP_000095ENSG00000224143EHMT210919NPASS
TAR_EXP_001168ENSG00000241635UGT1A154658NPASS
TAR_EXP_001163ENSG00000167165UGT1A654578NPASS
TAR_EXP_001165ENSG00000241119UGT1A954600NPASS
TAR_EXP_000786ENSG00000177606JUN3725NPASS
TAR_EXP_000968ENSG00000109320NFKB14790NPASS
TAR_EXP_000966ENSG00000116044NFE2L24780NPASS