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-butylhydroquinone
	Molecular Formula	C14H22O2
	IUPAC Name*	2,6-ditert-butylbenzene-1,4-diol
	SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)O
	InChI	InChI=1S/C14H22O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,15-16H,1-6H3
	InChIKey	JFGVTUJBHHZRAB-UHFFFAOYSA-N
	Synonyms	2,6-Di-tert-butylhydroquinone; 2444-28-2; 2,6-di-tert-butylbenzene-1,4-diol; 1,4-Benzenediol, 2,6-bis(1,1-dimethylethyl)-; 2,6-ditert-butylbenzene-1,4-diol; 2,6-Di-tert-butyl-1,4-benzenediol; 2,6-Di-tert-butyl-hydroquinone; Hydroquinone, 2,6-di-tert-butyl-; RW7RBM89DC; 2,6-di-t-butylhydroquinone; 2,6-Di-tert-butyl-1,4-dihydroxybenzene; UNII-RW7RBM89DC; EINECS 219-481-5; 2,5-ditertbutylhydroquinone; Oprea1_865590; SCHEMBL39962; 2,6-di(t-butyl)hydroquinone; 3,5-Di-tert-butylhydroquinone; CHEMBL375695; GTPL5486; 2,6-di tert.butyl hydroquinone; 2,6-di-tert.butyl-hydroquinone; DTXSID5062423; CHEBI:174144; CAA44428; ZINC1841214; MFCD00458424; STK365476; AKOS005442455; 2,6-Ditert-butyl-1,4-benzenediol #; 2,6-DI-TERT-BUTYL-P-HYDROQUINONE; SY264943; 2,6-DI-TERT-BUTYLBENZOHYDROQUINONE; CS-0260246; 2,6-DI-TERT-BUTYL-1,4-HYDROQUINONE; 3,5-DI-TERT-BUTYL-1,4-HYDROQUINONE; 2,6-Bis(1,1-dimethylethyl)-1,4-Benzenediol; EN300-7472373; 2,6-Bis(1,1-dimethylethyl)-1,4-benzenediol, 9CI; Q27075212
	CAS	2444-28-2
	PubChem CID	75550
	ChEMBL ID	CHEMBL375695

*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:	222.32	ALogp:	4.6
HBD:	2	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	40.5	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.639

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.004	MDCK Permeability:	0.00001280
Pgp-inhibitor:	0.606	Pgp-substrate:	0.009
Human Intestinal Absorption (HIA):	0.696	20% Bioavailability (F20%):	0.998
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.334	Plasma Protein Binding (PPB):	97.41%
Volume Distribution (VD):	4.385	Fu:	5.44%

ADMET: Metabolism

CYP1A2-inhibitor:	0.896	CYP1A2-substrate:	0.913
CYP2C19-inhibitor:	0.479	CYP2C19-substrate:	0.53
CYP2C9-inhibitor:	0.494	CYP2C9-substrate:	0.916
CYP2D6-inhibitor:	0.874	CYP2D6-substrate:	0.884
CYP3A4-inhibitor:	0.341	CYP3A4-substrate:	0.449

ADMET: Excretion

Clearance (CL):

8.294

Half-life (T1/2):

0.766

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.045
Drug-inuced Liver Injury (DILI):	0.018	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.13	Maximum Recommended Daily Dose:	0.845
Skin Sensitization:	0.919	Carcinogencity:	0.031
Eye Corrosion:	0.904	Eye Irritation:	0.954
Respiratory Toxicity:	0.751

*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		0.739			D0H2DQ		0.387
ENC000708		0.694			D0W7WC		0.341
ENC000079		0.667			D0M8RC		0.323
ENC000346		0.600			D09EBS		0.319
ENC000611		0.592			D00NJL		0.268
ENC000658		0.567			D07EXH		0.255
ENC001398		0.545			D0Y4DY		0.254
ENC000695		0.529			D01JFT		0.250
ENC000185		0.500			D0X5NX		0.235
ENC000744		0.500			D0K5CB		0.232

*Note: the compound similarity was calculated by RDKIT.