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	2,5-Di-tert-butyl-1,4-benzoquinone
	Molecular Formula	C14H20O2
	IUPAC Name*	2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione
	SMILES	CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C
	InChI	InChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3
	InChIKey	ZZYASVWWDLJXIM-UHFFFAOYSA-N
	Synonyms	2460-77-7; 2,5-Di-tert-butyl-1,4-benzoquinone; 2,5-di-tert-butylcyclohexa-2,5-diene-1,4-dione; 2,5-Di-tert-butyl-p-benzoquinone; 2,5-Di-tert-butylbenzoquinone; 2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1,1-dimethylethyl)-; 2,5-Di-tert-butylquinone; 2,5-Di-tert-butylsemiquinone; 2,5-di-tert-Butyl-p-quinone; NSC 7489; 2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione; NSC 43579; p-Benzoquinone, 2,5-di-tert-butyl-; 2,5-DI-T-BUTYL-P-BENZOQUINONE; G893OSV02D; NSC-7489; NSC-43579; p-Benzoquinone,5-di-tert-butyl-; 2,4-dione, 2,5-bis(1,1-dimethylethyl)-; HSDB 3931; EINECS 219-552-0; BRN 2047945; UNII-G893OSV02D; AI3-16635; 2,5-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione; Maybridge4_002986; DSSTox_CID_24889; DSSTox_GSID_44889; SCHEMBL49783; 25-DBQ; CHEMBL3560130; DTXSID3044889; ZINC76106; ZZYASVWWDLJXIM-UHFFFAOYSA-; NSC7489; CHEBI:183272; 2,5-Cyclohexadien-1,4-dione, 2,5-bis(1,1-dimethylethyl)-; 2,5-di-tert-butyl-1,4-quinone; HMS1529H16; 2,5-di-t-butyl-1,4-benzoquinone; CCG-1811; NSC43579; Tox21_303738; 2,5-Ditert-butylbenzo-1,4-quinone; MFCD00019442; 2,5-ditert-butyl-[1,4]benzoquinone; AKOS015837828; CS-W023258; NCGC00176338-01; NCGC00176338-02; NCGC00357046-01; AS-15434; CAS-2460-77-7; 2,5-Di-tert-butyl-1,4-benzoquinone, 99%; D0178; FT-0610493; D71098; (2,5-Di-tert-butyl-1,4-phenylenebisoxy)radical; A817394; J-015589; Q27278928
	CAS	2460-77-7
	PubChem CID	17161
	ChEMBL ID	CHEMBL3560130

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: P-benzoquinones	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:	220.31	ALogp:	3.4
HBD:	0	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	34.1	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.581

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.834	MDCK Permeability:	0.00001690
Pgp-inhibitor:	0.99	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.023	20% Bioavailability (F20%):	0.158
30% Bioavailability (F30%):	0.029

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.01	Plasma Protein Binding (PPB):	93.16%
Volume Distribution (VD):	1.924	Fu:	7.84%

ADMET: Metabolism

CYP1A2-inhibitor:	0.969	CYP1A2-substrate:	0.936
CYP2C19-inhibitor:	0.94	CYP2C19-substrate:	0.817
CYP2C9-inhibitor:	0.856	CYP2C9-substrate:	0.738
CYP2D6-inhibitor:	0.901	CYP2D6-substrate:	0.175
CYP3A4-inhibitor:	0.61	CYP3A4-substrate:	0.361

ADMET: Excretion

Clearance (CL):

3.033

Half-life (T1/2):

0.526

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.327
Drug-inuced Liver Injury (DILI):	0.244	AMES Toxicity:	0.099
Rat Oral Acute Toxicity:	0.704	Maximum Recommended Daily Dose:	0.756
Skin Sensitization:	0.935	Carcinogencity:	0.795
Eye Corrosion:	0.974	Eye Irritation:	0.974
Respiratory Toxicity:	0.918

*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
ENC000452		0.667			D0W7WC		0.269
ENC000730		0.633			D01JFT		0.250
ENC000811		0.566			D0Y4DY		0.219
ENC001233		0.484			D06YPU		0.215
ENC001383		0.481			D00NJL		0.209
ENC000708		0.383			D03GET		0.206
ENC000725		0.379			D0H2DQ		0.206
ENC000346		0.379			D09EBS		0.197
ENC000079		0.379			D0ML1F		0.189
ENC000610		0.379			D0X4ZR		0.188

*Note: the compound similarity was calculated by RDKIT.