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	m-Xylene
	Molecular Formula	C8H10
	IUPAC Name*	1,3-xylene
	SMILES	CC1=CC(=CC=C1)C
	InChI	InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
	InChIKey	IVSZLXZYQVIEFR-UHFFFAOYSA-N
	Synonyms	M-XYLENE; 1,3-Dimethylbenzene; 108-38-3; 1,3-Xylene; meta-Xylene; m-Xylol; m-Dimethylbenzene; m-Methyltoluene; Benzene, 1,3-dimethyl-; 3-Xylene; 1,3-Dimethylbenzol; Santosol 150; m-Xylenes; 2,4-Xylene; NSC 61769; O9XS864HTE; CHEMBL286727; CHEBI:28488; NSC-61769; Xylol, Dimethylbenzene; DSSTox_CID_1446; DSSTox_RID_78091; DSSTox_GSID_26298; Xylene, m-; Naphtha Solvent from Coal Tar; Benzene, m-dimethyl-; CAS-108-38-3; CCRIS 907; HSDB 135; EINECS 203-576-3; EINECS 272-684-0; UNII-O9XS864HTE; metaxylene; AI3-08916; M xylene; Benzene, dimethyl-; MFCD00008536; META XYLENE; 1,3-dimethyl-benzene; m-Xylene [UN1307] [Flammable liquid]; M-XYLENE [MI]; 3-XYLENE [HSDB]; bmse000554; Xylenes Reagent Grade ACS; EC 203-576-3; DSSTox_RID_76162; DSSTox_GSID_21446; m-Xylene, analytical standard; BENZENE,1,3-DIMETHYL; WLN: 1R C1; m-Xylene, anhydrous, >=99%; DTXSID6026298; m-Xylene, for synthesis, 99%; ZINC968281; m-Xylene, ReagentPlus(R), 99%; NSC61769; Tox21_200292; Tox21_202056; Tox21_303203; BDBM50008556; STL268867; m-Xylene 100 microg/mL in Methanol; AKOS000121123; NCGC00091711-01; NCGC00091711-02; NCGC00091711-03; NCGC00257052-01; NCGC00257846-01; NCGC00259605-01; m-Xylene, SAJ first grade, >=98.5%; CAS-1330-20-7; FT-0629041; S0648; X0013; EN300-24548; m-Xylene, puriss. p.a., >=99.0% (GC); C07208; J-503933; Q3234708; F1908-0174; m-Xylene, Pharmaceutical Secondary Standard; Certified Reference Material
	CAS	108-38-3
	PubChem CID	7929
	ChEMBL ID	CHEMBL286727

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Xylenes Direct Parent: m-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:	-4.231	MDCK Permeability:	0.00002630
Pgp-inhibitor:	0.001	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.134
30% Bioavailability (F30%):	0.057

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.968	Plasma Protein Binding (PPB):	87.88%
Volume Distribution (VD):	2.228	Fu:	10.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.906	CYP1A2-substrate:	0.93
CYP2C19-inhibitor:	0.843	CYP2C19-substrate:	0.858
CYP2C9-inhibitor:	0.163	CYP2C9-substrate:	0.498
CYP2D6-inhibitor:	0.161	CYP2D6-substrate:	0.876
CYP3A4-inhibitor:	0.075	CYP3A4-substrate:	0.485

ADMET: Excretion

Clearance (CL):

11.001

Half-life (T1/2):

0.754

ADMET: Toxicity

hERG Blockers:	0.034	Human Hepatotoxicity (H-HT):	0.112
Drug-inuced Liver Injury (DILI):	0.064	AMES Toxicity:	0.033
Rat Oral Acute Toxicity:	0.049	Maximum Recommended Daily Dose:	0.05
Skin Sensitization:	0.319	Carcinogencity:	0.461
Eye Corrosion:	0.98	Eye Irritation:	0.996
Respiratory Toxicity:	0.073

*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
ENC000413		0.567			D06GIP		0.342
ENC000368		0.531			D0S5LH		0.317
ENC000414		0.516			D0X0RI		0.295
ENC000370		0.486			D04EYC		0.286
ENC000233		0.467			D01PJR		0.283
ENC000064		0.448			D0U3DU		0.280
ENC000180		0.438			D0O6IU		0.279
ENC000392		0.436			D0X4ZR		0.255
ENC000179		0.419			D08USJ		0.255
ENC000240		0.419			D0K4MH		0.250

*Note: the compound similarity was calculated by RDKIT.