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	p-Xylene
	Molecular Formula	C8H10
	IUPAC Name*	1,4-xylene
	SMILES	CC1=CC=C(C=C1)C
	InChI	InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
	InChIKey	URLKBWYHVLBVBO-UHFFFAOYSA-N
	Synonyms	P-XYLENE; 1,4-Dimethylbenzene; Para-Xylene; 1,4-Xylene; 106-42-3; p-Methyltoluene; p-Dimethylbenzene; p-Xylol; Benzene, 1,4-dimethyl-; 4-Xylene; 4-Methyltoluene; Chromar; Scintillar; 1,4-Dimethylbenzol; NSC 72419; CHEMBL31561; 6WAC1O477V; CHEBI:27417; NSC-72419; 68650-36-2; Xylene, p-; Benzene, p-dimethyl-; paraxylene; p-Xylenes; Xylene, p-isomer; PXY; CCRIS 910; HSDB 136; EINECS 203-396-5; UNII-6WAC1O477V; AI3-52255; MFCD00008556; PARA XYLENE; 1,4-dimethyl benzene; 1,4-dimethyl-benzene; DSSTox_CID_1868; P-XYLENE [MI]; 4-XYLENE [HSDB]; bmse000834; EC 203-396-5; DSSTox_RID_76374; DSSTox_GSID_21868; p-Xylene, analytical standard; BENZENE,1,4-DIMETHYL; WLN: 1R D1; p-Xylene, anhydrous, >=99%; DTXSID2021868; p-Xylene, for synthesis, 99%; 187l; p-Xylene, for HPLC, >=99%; ZINC968254; p-Xylene, ReagentPlus(R), 99%; NSC72419; p-Xylene 10 microg/mL in Methanol; Tox21_201113; BDBM50008567; Benzene, 1,2(or 1,4)-dimethyl-; c0083; STL264212; AKOS000121124; p-Xylene 5000 microg/mL in Methanol; p-Xylene, purum, >=98.0% (GC); NCGC00091661-01; NCGC00091661-02; NCGC00258665-01; 68411-39-2; CAS-106-42-3; p-Xylene, SAJ first grade, >=99.0%; p-Xylene [UN1307] [Flammable liquid]; p-Xylene, SAJ special grade, >=99.0%; FT-0689271; S0649; X0014; X0044; EN300-24549; p-Xylene, puriss. p.a., >=99.0% (GC); C06756; J-001588; J-524068; Q3314420; F0001-0120; Z199056432; p-Xylene, Pharmaceutical Secondary Standard; Certified Reference Material; 136777-61-2; 25951-90-0
	CAS	106-42-3
	PubChem CID	7809
	ChEMBL ID	CHEMBL31561

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Xylenes Direct Parent: p-Xylenes	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:	106.16	ALogp:	3.2
HBD:	0	HBA:	0
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	8	QED Weighted:	0.477

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.263	MDCK Permeability:	0.00002430
Pgp-inhibitor:	0.001	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.2
30% Bioavailability (F30%):	0.034

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.93	Plasma Protein Binding (PPB):	88.92%
Volume Distribution (VD):	2.438	Fu:	11.67%

ADMET: Metabolism

CYP1A2-inhibitor:	0.941	CYP1A2-substrate:	0.943
CYP2C19-inhibitor:	0.891	CYP2C19-substrate:	0.879
CYP2C9-inhibitor:	0.351	CYP2C9-substrate:	0.676
CYP2D6-inhibitor:	0.168	CYP2D6-substrate:	0.906
CYP3A4-inhibitor:	0.063	CYP3A4-substrate:	0.576

ADMET: Excretion

Clearance (CL):

11.126

Half-life (T1/2):

0.632

ADMET: Toxicity

hERG Blockers:	0.057	Human Hepatotoxicity (H-HT):	0.084
Drug-inuced Liver Injury (DILI):	0.086	AMES Toxicity:	0.033
Rat Oral Acute Toxicity:	0.058	Maximum Recommended Daily Dose:	0.05
Skin Sensitization:	0.31	Carcinogencity:	0.59
Eye Corrosion:	0.979	Eye Irritation:	0.996
Respiratory Toxicity:	0.056

*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
ENC000086		0.571			D06OIV		0.315
ENC000221		0.567			D06GIP		0.308
ENC000199		0.531			D0X0WU		0.304
ENC000392		0.474			D0T1WN		0.303
ENC000239		0.467			D09BHB		0.298
ENC000180		0.394			D03UOT		0.294
ENC000179		0.375			D02WCI		0.292
ENC000772		0.370			D06CDO		0.279
ENC000796		0.370			D0U5QK		0.268
ENC000649		0.361			D0Y7PG		0.267

*Note: the compound similarity was calculated by RDKIT.