Natural Product: ENC000185

NPs Basic Information

Download MOL File
Name
2,4-Di-tert-butylphenol
Molecular Formula C14H22O
IUPAC Name*
2,4-ditert-butylphenol
SMILES
CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
InChI
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
InChIKey
ICKWICRCANNIBI-UHFFFAOYSA-N
Synonyms
2,4-Di-tert-butylphenol; 96-76-4; Antioxidant No. 33; 2,4-DI-T-BUTYLPHENOL; Phenol, 2,4-bis(1,1-dimethylethyl)-; 1-Hydroxy-2,4-di-tert-butylbenzene; Prodox 146; 2,4-ditert-butylphenol; Phenol, 2,4-di-tert-butyl-; 2,4-bis(tert-butyl)phenol; Prodox 146A-85X; 2,4-Bis(1,1-dimethylethyl)phenol; 2,4-tert-butylphenol; MFCD00008828; NSC 174502; 2,4-ditert-butyl-phenol; FOB94G6HZT; 2,4-di-tert-butyl phenol; 2,4-Di-tert-butyl-phenol; 2,4-di~{tert}-butylphenol; CHEMBL29873; 2,4-Di-tert-butylhydroxybenzene; 2,4-Bis(1,1'-dimethylethyl)phenol; 2,4-bis(1,1-dimethylethyl)-phenol; NSC-174502; DSSTox_CID_6602; DSSTox_RID_78158; DSSTox_GSID_26602; CAS-96-76-4; EINECS 202-532-0; UNII-FOB94G6HZT; Phenol, 2,4-di(1,1-dimethylethyl)-; BRN 1910383; 2,4-DTBP; 2,4-ditertbutylphenol; 2,4-di-tertbutylphenol; 2,4di-tert-butylphenol; 2,4-di-t-butyl-phenol; 2,4-di-tert.butylphenol; 2,4-di-tertbutyl phenol; 2,4-ditert-butyl phenol; 2,4-ditertiarybutylphenol; Phenol,4-di-tert-butyl-; AGIDOL 10; EC 202-532-0; 2,4-Di-tert.-butylphenol; 2,4-ditertiary-butyl phenol; SCHEMBL109921; DTXSID2026602; CHEBI:89188; HSDB 8453; 2,4-Di-tert-butylphenol, 99%; 2,4-Di-tert-butylphenol-[d18]; BCP24012; ZINC1081075; Phenol,4-bis(1,1-dimethylethyl)-; Tox21_202320; Tox21_300114; BDBM50409544; NSC174502; Phenol,2,4-Bis(1,1-dimethylethyl); 1-Hydroxy-2, 4-di-tert-butylbenzene; AKOS003669719; CS-W015305; HY-W014589; NCGC00164059-01; NCGC00164059-02; NCGC00164059-03; NCGC00254167-01; NCGC00259869-01; AS-13983; 2,4-Ditert-butylphenol (ACD/Name 4.0); WLN: 1X1&1&R BQ CX1&1&1; D0229; FT-0610222; EN300-20927; E76999; A845633; Q-200191; Q26840829; 2,4-Di-tert-butylphenol 100 microg/mL in Acetonitrile; F0001-2302; (2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-4-amino-1-[(2S)-2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydro; UGW
CAS 96-76-4
PubChem CID 7311
ChEMBL ID CHEMBL29873
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropanes
          • Direct Parent: Phenylpropanes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 206.32 ALogp: 4.9
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.656

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.048 MDCK Permeability: 0.00001070
Pgp-inhibitor: 0.585 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.727 20% Bioavailability (F20%): 0.989
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.294 Plasma Protein Binding (PPB): 98.43%
Volume Distribution (VD): 4.896 Fu: 4.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.907 CYP1A2-substrate: 0.935
CYP2C19-inhibitor: 0.77 CYP2C19-substrate: 0.779
CYP2C9-inhibitor: 0.633 CYP2C9-substrate: 0.872
CYP2D6-inhibitor: 0.885 CYP2D6-substrate: 0.864
CYP3A4-inhibitor: 0.429 CYP3A4-substrate: 0.669

ADMET: Excretion

Clearance (CL): 6.3 Half-life (T1/2): 0.324

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.04 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.146 Maximum Recommended Daily Dose: 0.744
Skin Sensitization: 0.739 Carcinogencity: 0.034
Eye Corrosion: 0.983 Eye Irritation: 0.986
Respiratory Toxicity: 0.699
*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.