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-butylhydroquinone
	Molecular Formula	C14H22O2
	IUPAC Name*	2,5-ditert-butylbenzene-1,4-diol
	SMILES	CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O
	InChI	InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
	InChIKey	JZODKRWQWUWGCD-UHFFFAOYSA-N
	Synonyms	2,5-Di-tert-butylhydroquinone; 88-58-4; 2,5-Di-tert-butylbenzene-1,4-diol; DTBHQ; Dibug; Dybug; Santovar O; 2,5-Di-tert-butylquinol; Di-t-butylhydroquinone; 2,5-Di-t-butylhydroquinone; bhq; Naugard 451; 1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)-; Nonflex Alba; Antage DBH; di-tert-butylhydroquinone; Nocrac NS 7; 2,5-DITERT-BUTYLBENZENE-1,4-DIOL; 2,5-Di-tert-butyl-1,4-hydroquinone; 1,4-Dihydroxy-2,5-di-tert-butylbenzene; 2,5-Di-tert-butyl-1,4-benzenediol; 2,5-Di-tert-butyl-1,4-benzohydroquinone; NSC 11; NSC-11; HYDROQUINONE, 2,5-DI-tert-BUTYL-; 2,5-Bis(1,1-dimethylethyl)-1,4-benzenediol; 2,5-di-tert-butyl hydroquinone; CHEBI:41094; 26XK13B61B; Hydroquinone,5-di-tert-butyl-; 1, 2,5-bis(1,1-dimethylethyl)-; 2,5-di-tert-butyl-1,4-dihydroxybenzene; CCRIS 5218; WLN: L6V DVJ BX1&1&1 EX1&1&1; Hydrpquinone, 2,5-di-tert-butyl-; EINECS 201-841-8; MFCD00008825; BRN 2049542; UNII-26XK13B61B; AI3-16630; 2agv; Eastman DTBHQ; 2,5-bis(tert-butyl)benzene-1,4-diol; Tocris-1236; Cambridge id 5105618; DSSTox_CID_21248; DSSTox_RID_79662; NSC11; DSSTox_GSID_41248; Oprea1_534698; SCHEMBL38604; 2,5-di-tertbutylhydroquinone; BSPBio_001029; CBDivE_001992; KBioGR_000369; KBioSS_000369; 2,5-di-t-butyl hydroquinone; MLS001066345; 2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE; 2,5-ditert-butyl hydroquinone; 2,5-TBHQ; CHEMBL480626; 2,5-di-tert-butyl-hydroquinone; DTXSID8041248; KBio2_000369; KBio2_002937; KBio2_005505; KBio3_000717; KBio3_000718; ZINC56404; 2,5-di-tert--butyl-hydroquinone; NSC9886; 2,5-Di-(tert-butyl)hydroquinone; BDBM176764; Bio1_000419; Bio1_000908; Bio1_001397; Bio2_000345; Bio2_000825; HMS1362C11; HMS1792C11; HMS1990C11; HMS3267F19; HMS3403C11; HMS3412A14; HMS3676A14; AMY21868; NSC-9886; Tox21_300385; CA-420; HSCI1_000289; s3628; DI-T-BUTYLHYDROQUINONE [INCI]; 2,5-di-tert--butylbenzene-1,4-diol; 2,5-Di-tert-butylhydroquinone, 99%; AKOS003627062; 2,5-Ditert-butyl-1,4-benzenediol #; AC-2488; CCG-266736; CS-W013115; DB04638; HY-W012399; PS-7822; 2,5-Di-tert-butylhydroquinone (DBHQ); CAS-88-58-4; IDI1_002100; BUTYLHYDROQUINONE, 2,5-DI-TERT-; NCGC00025066-01; NCGC00025066-02; NCGC00025066-03; NCGC00025066-04; NCGC00254338-01; CAS# 88-58-4; SMR000135117; DB-057086; D0940; FT-0610494; EN300-213340; US9688816, 7; A842719; SR-01000597417; Q-200201; SR-01000597417-1; BRD-K95603879-001-03-4; BRD-K95603879-001-06-7; Q27095374; Z1741982433
	CAS	88-58-4
	PubChem CID	2374
	ChEMBL ID	CHEMBL480626

*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:	-5.103	MDCK Permeability:	0.00001270
Pgp-inhibitor:	0.588	Pgp-substrate:	0.008
Human Intestinal Absorption (HIA):	0.794	20% Bioavailability (F20%):	0.998
30% Bioavailability (F30%):	0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.214	Plasma Protein Binding (PPB):	97.80%
Volume Distribution (VD):	4.41	Fu:	5.18%

ADMET: Metabolism

CYP1A2-inhibitor:	0.911	CYP1A2-substrate:	0.937
CYP2C19-inhibitor:	0.504	CYP2C19-substrate:	0.409
CYP2C9-inhibitor:	0.542	CYP2C9-substrate:	0.9
CYP2D6-inhibitor:	0.899	CYP2D6-substrate:	0.888
CYP3A4-inhibitor:	0.357	CYP3A4-substrate:	0.539

ADMET: Excretion

Clearance (CL):

7.773

Half-life (T1/2):

0.614

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.061
Drug-inuced Liver Injury (DILI):	0.029	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.161	Maximum Recommended Daily Dose:	0.888
Skin Sensitization:	0.904	Carcinogencity:	0.034
Eye Corrosion:	0.956	Eye Irritation:	0.952
Respiratory Toxicity:	0.782

*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
ENC000346		0.702			D0W7WC		0.388
ENC000725		0.667			D0H2DQ		0.330
ENC000610		0.600			D00NJL		0.284
ENC000708		0.566			D09EBS		0.282
ENC000185		0.560			D0M8RC		0.281
ENC000744		0.560			D0Y4DY		0.254
ENC005113		0.560			D01JFT		0.250
ENC000611		0.529			D02ZJI		0.250
ENC001398		0.491			D0K5CB		0.250
ENC000695		0.472			D0X5NX		0.235

*Note: the compound similarity was calculated by RDKIT.