NPs Basic Information

Name
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
Molecular Formula C23H32O2
IUPAC Name*
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
SMILES
CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)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
Synonyms
119-47-1; 2,2'-Methylenebis(4-methyl-6-tert-butylphenol); Antioxidant 2246; 2,2'-Methylenebis(6-tert-butyl-4-methylphenol); 2,2'-Methylenebis(6-tert-butyl-p-cresol); Bisalkofen BP; 6,6'-Methylenebis(2-(tert-butyl)-4-methylphenol); Antioxidant BKF; Antioxidant 1; Anti Ox; Chemanox 21; Catolin 14; Advastab 405; Nocrac NS 6; Plastanox 2246; Vulkanox bkf; Bisaklofen BP; Lederle 2246; Sumilizer MDP; AO 1 (Antioxidant); GERI-BP002-A; Synox 5lt; Antioxidant NG-2246; Alterungsschutzmittel BKF; Calco 2246; Methylenebis; CAO 5; Plastanox 2246 Antioxidant; Antage W 400; Cyanox 2246; CAO 14; methylene di-t-butylcresol; Phenol, 2,2'-methylenebis[6-(1,1-dimethylethyl)-4-methyl-; OXY CHEK 114; AO 2246; NG 2246; Antioxidant OMB; Nocrack NS 6; 6,6'-Di-tert-butyl-2,2'-methylenedi-p-cresol; 2,2'-Bis-6-terc.butyl-p-kresylmethan; 2,2'-Methylene-bis(6-tert-butyl-4-methylphenol); A-22-46; Di(2-hydroxy-5-methyl-3-tert-butylphenyl)methane; Lowinox 22M46; Methane, 2,2'-bis(6-t-butyl-p-cresyl)-; p-Cresol, 2,2'-methylenebis(6-tert-butyl-; 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol; BIS(2-HYDROXY-3-TERT-BUTYL-5-METHYLPHENYL)METHANE; Methane, 2,2'-bis(6-tert-butyl-p-cresyl)-; Bis(6-hydroxy-3-methyl-5-tert-butylphenyl)methane; KVM0X4X57B; 2,2'-Methylenebis(6-(1,1-dimethylethyl)-p-cresol); 2,2-methylenebis(6-tert-butyl-p-cresol); 2,2'-Methylenebis[6-tert-butyl-p-cresol]; AO 1; CHEMBL460648; BKF; DTXSID4020870; Phenol, 2,2'-methylenebis(6-(1,1-dimethylethyl)-4-methyl-; 2,2-methylenebis(6-tert-butyl-4-methylphenol); 2,2'-Methylenebis(6-tert-butyl-4-methyl-phenol); NSC-7781; DSSTox_CID_870; p-Cresol, 2,2'-methylenebis[6-tert-butyl-; 2,2'-Bis(4-methyl-6-tert-butylphenol)methane; 2,2'-Methylenebis(4-methyl-6-t-butylphenol); 2,2'-methylene-bis(4-methyl-6-t-butylphenol); DSSTox_RID_75838; 2,2'-Methylenebis[4-Methyl-6-tert-butylphenol]; DSSTox_GSID_20870; 2,2'-methanediylbis[6-(1,1-dimethylethyl)-4-methylphenol]; 3,3'-Di-tert-butyl-2,2'-dihydroxy-5,5'-dimethyldiphenylmethane; 2-tert-Butyl-6-(2-hydroxy-3-tert-butyl-5-methyl-benzyl)-4-methyl-phenol; CAS-119-47-1; AO 1 (VAN); CCRIS 4919; HSDB 5585; Methylene bis methyl butyl phenol; NSC 7781; EINECS 204-327-1; UNII-KVM0X4X57B; BRN 2062676; AI3-18027; 2,2-Methylenebis(4-methyl-6-t-butylphenol); 2,2'-Bis-6-terc.butyl-p-kresylmethan [Czech]; Agidol 2; A 22-46; Ionol 46; Ralox 46; Rubber Antioxidant 2246; p-Cresol, 2,2'-methylenebis(6-tert- butyl-; EC 204-327-1; CAO-5; Oprea1_122036; SCHEMBL34162; 2,2'-methylene-bis-(4-methyl-6-tert-butylphenol); 4-06-00-06801 (Beilstein Handbook Reference); BIDD:ER0324; 2,1-dimethylethyl)-p-cresol]; CAO-14; NSC7781; CHEBI:172336; ZINC1543799; Tox21_201529; Tox21_302923; BDBM50522651; MFCD00043641; STL377901; AKOS000447157; CCG-207916; CCG-208597; s12392; 2,2'-methylenebis(6-t-butyl-p-cresol); NCGC00164172-01; NCGC00164172-02; NCGC00256347-01; NCGC00259079-01; p-Cresol,2'-methylenebis[6-tert-butyl-; AS-13205; Methane,2'-bis(6-tert-butyl-p-cresyl)-; METHYLENE DI-T-BUTYLCRESOL [INCI]; 2,2'Methylenebis(6-tert-4-methylphenol); CS-0081317; FT-0609309; M0217; p-Cresol, 2,2'-methylenebis*6-tert-butyl-; 2,2'-methyl enebis(4-methyl-6-t-butylphenol); 2,2'-Methylene-bis(6-tert-butyl)-para-cresol; 2,2'-Methylenebis(6-t-butyl-4-methylphenol); MLS-0146298.0001; 2,2'-Methylene-bis(4-methyl-6-tert-butylphenol; 2,2'-Methylene-bis-(4-methyl-6-t-butylphenol); 6,6'-methylenebis(2-tert-butyl-4-methylphenol); 2,2'-methanediylbis(6-tert-butyl-4-methylphenol); 2,2'-methylene-bis(4-methyl-6-tert-butylphenol); 2,2'-methylene-bis(4-methyl-6-tert.butylphenol); 2,2'-methylenebis (6-tert-butyl-4-methylphenol); A804292; bis(2-hydroxy-5-methyl-3-tert-butylphenyl)methane; Bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methane; 2,2'- methylene bis(4-methyl-6-tert. butylphenol); 2,2'-methylene-bis(4-methyl-6-tertiarybutylphenol); 2,2'-methylene-bis-(4-methyl-6-tert.butylphenol); 2,2'-methylene-bis-(6-tert-butyl-4-methylphenol); 2,2'-METHYLENEBIS-(6-TERT-BUTYL-P-CRESOL); J-004134; METHYLENEBIS(6-TERT-BUTYL-P-CRESOL), 2,2'-; Q16830225; 2,2'-Methylenebis 6-(1,1-dimethylethyl)-4-methyl-phenol; 2,2'-METHYLENEBIS(6-TERT.BUTYL-4-METHYL-PHENOL); Phenol,2'-methylenebis[6-(1,1-dimethylethyl)-4-methyl-; WLN: 1X1 & 1 & R BQ C3R BQ CX1 & 1 & 1; P-CRESOL, 2,2'-METHYLENEBIS(6-TERT- BUTYL- [HSDB]; Phenol, 2,2'-methylenebis*6-(1,1-dimethylethyl)-4-methyl-; 2,2'-METHYLENEBIS(6-(1,1-DIMETHYLETHYL)-4-METHYL)PHENOL; 6,6'-DI-TERT-BUTYL-4,4'-DIMETHYL-2,2'-METHYLENEDIPHENOL
CAS 119-47-1
PubChem CID 8398
ChEMBL ID CHEMBL460648
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Diphenylmethanes
          • Direct Parent: Diphenylmethanes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 340.5 ALogp: 7.2
HBD: 2 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 40.5 Aromatic Rings: 2
Heavy Atoms: 25 QED Weighted: 0.705

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.69 MDCK Permeability: 0.00001200
Pgp-inhibitor: 0.042 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.954 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.061 Plasma Protein Binding (PPB): 100.45%
Volume Distribution (VD): 2.746 Fu: 1.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.135 CYP1A2-substrate: 0.952
CYP2C19-inhibitor: 0.683 CYP2C19-substrate: 0.798
CYP2C9-inhibitor: 0.318 CYP2C9-substrate: 0.749
CYP2D6-inhibitor: 0.735 CYP2D6-substrate: 0.901
CYP3A4-inhibitor: 0.317 CYP3A4-substrate: 0.873

ADMET: Excretion

Clearance (CL): 5.458 Half-life (T1/2): 0.501

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.106
Drug-inuced Liver Injury (DILI): 0.036 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.123 Maximum Recommended Daily Dose: 0.901
Skin Sensitization: 0.939 Carcinogencity: 0.022
Eye Corrosion: 0.019 Eye Irritation: 0.934
Respiratory Toxicity: 0.524
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.