EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

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

	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:	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:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC005113		1.000			D0W7WC		0.365
ENC000744		0.810			D00NJL		0.360
ENC000611		0.583			D06YPU		0.351
ENC000898		0.574			D02ZJI		0.317
ENC000500		0.568			D0K5CB		0.317
ENC000079		0.560			D01JFT		0.304
ENC000346		0.560			D06GIP		0.288
ENC000695		0.551			D0SS4P		0.277
ENC001398		0.537			D02LTL		0.273
ENC000610		0.500			D09EBS		0.271

*Note: the compound similarity was calculated by RDKIT.