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	2,6-DI-Tert-butylphenol
	Molecular Formula	C14H22O
	IUPAC Name*	2,6-ditert-butylphenol
	SMILES	CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O
	InChI	InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
	InChIKey	DKCPKDPYUFEZCP-UHFFFAOYSA-N
	Synonyms	2,6-DI-TERT-BUTYLPHENOL; 128-39-2; 2,6-Di-t-butylphenol; 2,6-Bis(tert-butyl)phenol; 2,6-ditert-butylphenol; Phenol, 2,6-bis(1,1-dimethylethyl)-; 2,6-Bis(1,1-dimethylethyl)phenol; 2,6 Di-tert-butylphenol; Ethanox 701; Isonox 103; Ethyl 701; Ethyl AN 701; Hitec 4701; 2,6-Di-tert-butyl-phenol; Phenol, 2,6-di-tert-butyl-; 2,6-Bis(t-butyl)phenol; AN 701; NSC 49175; 2,6-(1,1-Dimethylethyl)phenol; 2,6-di-tert.-butylphenol; CHEMBL281071; NSC-49175; 21294V58PF; 19126-15-9; DSSTox_CID_7052; DSSTox_RID_78295; DSSTox_GSID_27052; CAS-128-39-2; CCRIS 5828; HSDB 5616; EINECS 204-884-0; MFCD00008820; 2,6-di-tert-butyl phenol; AI3-26293; UNII-21294V58PF; 2,6-ditertbutylphenol; 2,6-di-t butylphenol; 2,6 ditert-butylphenol; 2,6-di-tertbutylphenol; 2,6-ditert.butylphenol; 2,6Di-tert-butylphenol; 2,6-di(t-butyl)phenol; 2,6-di-t-butyl phenol; 2,1-dimethylethyl)phenol; 2,6-Di- t-butylphenol; 2,6-ditert.-butylphenol; 2,6-di- tert-butylphenol; 2,6-di-tert.butyl-phenol; EC 204-884-0; 2,6-di-tert-butyl- phenol; 2,6-di-tert.-butyl phenol; 2,6-di-tert.-butyl-phenol; 2,6-di-tertiary butylphenol; SCHEMBL38598; Phenol, 2,6-bis(t-butyl); BIDD:ER0032; 2,6 -di-tert.-butyl phenol; 2,6-di-tertiary-butyl phenol; 2,6-Di-tert-butyl-4-phenol; 2,6-DTBP; DTXSID6027052; 2,6-Di-tert-butylhydroxybenzene; 2,6-Di-tert-butylphenol, 99%; CHEBI:131421; AMY40064; BCP25862; NSC49175; ZINC1681254; 2,6-di-(1,1-dimethylethyl)phenol; DI-TERT-BUTYLPHENOL, 2,6-; Tox21_200442; Tox21_300091; 2,6-bis (1,1-dimethylethyl)phenol; BDBM50240431; STL280177; AKOS009031587; 2,6-DI-TERT-BUTYLPHENOL [HSDB]; NCGC00164272-01; NCGC00164272-02; NCGC00164272-03; NCGC00254067-01; NCGC00257996-01; AC-14913; 1,3-DITERT.BUTYL,2-HYDROXY-BENZENE; D0941; FT-0610732; EN300-19647; A805816; Q2218184; W-108375; Z104474592; 2,6-(1,1-Dimethylethyl)phenol 2,6-bis(1,1-dimethylethyl)-pheno
	CAS	128-39-2
	PubChem CID	31405
	ChEMBL ID	CHEMBL281071

*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:	-4.921	MDCK Permeability:	0.00001510
Pgp-inhibitor:	0.887	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.625	20% Bioavailability (F20%):	0.963
30% Bioavailability (F30%):	0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.294	Plasma Protein Binding (PPB):	99.20%
Volume Distribution (VD):	5.069	Fu:	3.93%

ADMET: Metabolism

CYP1A2-inhibitor:	0.871	CYP1A2-substrate:	0.917
CYP2C19-inhibitor:	0.6	CYP2C19-substrate:	0.837
CYP2C9-inhibitor:	0.532	CYP2C9-substrate:	0.863
CYP2D6-inhibitor:	0.791	CYP2D6-substrate:	0.813
CYP3A4-inhibitor:	0.417	CYP3A4-substrate:	0.62

ADMET: Excretion

Clearance (CL):

5.683

Half-life (T1/2):

0.271

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.022
Drug-inuced Liver Injury (DILI):	0.024	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.168	Maximum Recommended Daily Dose:	0.163
Skin Sensitization:	0.754	Carcinogencity:	0.037
Eye Corrosion:	0.959	Eye Irritation:	0.978
Respiratory Toxicity:	0.659

*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
ENC000725		0.592			D0W7WC		0.365
ENC000610		0.592			D0H2DQ		0.309
ENC005113		0.583			D0A3HB		0.309
ENC000744		0.583			D01JFT		0.288
ENC000185		0.583			D06YPU		0.283
ENC000708		0.558			D00NJL		0.275
ENC000346		0.529			D09EBS		0.271
ENC000079		0.529			D0X4ZR		0.270
ENC000898		0.510			D02ZJI		0.258
ENC000695		0.462			D0K5CB		0.258

*Note: the compound similarity was calculated by RDKIT.