IMPPAT Phytochemical information: 
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
Summary

SMILES: Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O
InChI: InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3
InChIKey: KGRVJHAUYBGFFP-UHFFFAOYSA-N
DeepSMILES: CcccCcccC)ccc6O))CC)C)C))))))))ccc6)CC)C)C)))O
Scaffold Graph/Node/Bond level: c1ccc(Cc2ccccc2)cc1
Scaffold Graph/Node level: C1CCC(CC2CCCCC2)CC1
Scaffold Graph level: C1CCC(CC2CCCCC2)CC1
Functional groups: cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Diphenylmethanes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
antioxidant bkf
External chemical identifiers:
CID:CID_8398; ChEMBL:CHEMBL460648; ChEBI:CHEBI:172336; ZINC:ZINC000001543799; FDASRS:KVM0X4X57B; SureChEMBL:SCHEMBL34162; MolPort-001-020-709
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 340.51
Log P RDKit 5.9
Topological polar surface area (Å2) RDKit 40.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 23
Number of heavy atoms RDKit 25
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 12
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.48
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 2
Number of aromatic heterocycles RDKit 0
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
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
Drug-likeness
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 1
Ghose filter RDKit Failed
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 0.714221
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.94
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
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_001609ENSG00000151090THRB7068NPASS
TAR_EXP_001461ENSG00000186350RXRA6256NPASS
TAR_EXP_001171ENSG00000132170PPARG5468NPASS
TAR_EXP_001170ENSG00000112033PPARD5467NPASS
TAR_EXP_001166ENSG00000186951PPARA5465NPASS
TAR_EXP_000968ENSG00000109320NFKB14790NPASS
TAR_EXP_000966ENSG00000116044NFE2L24780ChEMBL, NPASS
TAR_EXP_000720ENSG00000106211HSPB13315NPASS
TAR_EXP_000773ENSG00000169083AR367NPASS
TAR_EXP_001621ENSG00000141510TP537157NPASS
TAR_EXP_000715ENSG00000044574HSPA53309BindingDB, ChEMBL, NPASS
TAR_EXP_000645ENSG00000113580NR3C12908NPASS
TAR_EXP_000395ENSG00000091831ESR12099NPASS
TAR_EXP_001942ENSG00000012504NR1H49971NPASS
TAR_EXP_000786ENSG00000177606JUN3725NPASS
TAR_EXP_001665ENSG00000111424VDR7421NPASS