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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000610 0.591 D0H2DQ 0.426
ENC000725 0.500 D0W7WC 0.336
ENC000708 0.440 D09EBS 0.318
ENC000079 0.438 D00NJL 0.316
ENC000346 0.438 D0Y4DY 0.253
ENC000658 0.417 D0M8RC 0.244
ENC001382 0.407 D01JFT 0.226
ENC000611 0.392 D0S5CH 0.209
ENC001398 0.375 D0K5CB 0.209
ENC005113 0.355 D02ZJI 0.209
*Note: the compound similarity was calculated by RDKIT.