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	Ethylbenzene
	Molecular Formula	C8H10
	IUPAC Name*	ethylbenzene
	SMILES	CCC1=CC=CC=C1
	InChI	InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
	InChIKey	YNQLUTRBYVCPMQ-UHFFFAOYSA-N
	Synonyms	ETHYLBENZENE; 100-41-4; Phenylethane; Ethylbenzol; Ethyl benzene; Benzene, ethyl-; Aethylbenzol; Ethylenzene; Ethylbenzeen; Etilbenzene; Etylobenzen; alpha-Methyltoluene; NCI-C56393; 1-ethylbenzene; NSC 406903; .alpha.-Methyltoluene; ETHYL-BENZENE; CHEMBL371561; L5I45M5G0O; CHEBI:16101; NSC-406903; Benzene-d5, ethyl-d5-; 68908-88-3; Ethylbenzeen [Dutch]; Etylobenzen [Polish]; Aethylbenzol [German]; Etilbenzene [Italian]; 158507-69-8; HSDB 84; CCRIS 916; EINECS 202-849-4; UN1175; UNII-L5I45M5G0O; 1-phenylethane; AI3-09057; PYJ; EINECS 272-685-6; 287399-33-1; Ethylbenzene-[13C2]; DSSTox_CID_596; ETHYLBENZENE [MI]; Ethylbenzene-2-[13C]; Ethylbenzene [UN1175] [Flammable liquid]; EC 202-849-4; ETHYLBENZENE [HSDB]; ETHYLBENZENE [IARC]; DSSTox_RID_75679; DSSTox_GSID_20596; WLN: 2R; BIDD:ER0246; ETHYLBENZENE [USP-RS]; ghl.PD_Mitscher_leg0.1024; NSC 406903, Phenylethane; QSPL 092; DTXSID3020596; Ethylbenzene, analytical standard; Ethylbenzene, anhydrous, 99.8%; ZINC968270; AMY11052; 2-Phenylethane-1,1,1-triylradical; Tox21_201064; BDBM50167951; Ethylbenzene, ReagentPlus(R), 99%; MFCD00011647; NSC406903; STL282714; AKOS000120140; UN 1175; NCGC00090768-01; NCGC00090768-02; NCGC00258617-01; 27536-89-6; 70955-17-8; BS-18982; CAS-100-41-4; Ethylbenzene 10 microg/mL in Cyclohexane; Ethylbenzene 100 microg/mL in Cyclohexane; DB-045168; 2-Ethyl-2,5-cyclohexadiene-1,4-diylradical; E0064; FT-0626285; FT-0637975; S0646; C07111; Q409184; J-000128; J-521339; F0001-0016; Z104473632; Ethylbenzene, United States Pharmacopeia (USP) Reference Standard; Ethylbenzene, Pharmaceutical Secondary Standard; Certified Reference Material
	CAS	100-41-4
	PubChem CID	7500
	ChEMBL ID	CHEMBL371561

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: No Rank at Level Subclass Direct Parent: Benzene and substituted d	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:	3.1
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	8	QED Weighted:	0.516

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.114	MDCK Permeability:	0.00002580
Pgp-inhibitor:	0.001	Pgp-substrate:	0.015
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.921
30% Bioavailability (F30%):	0.134

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.872	Plasma Protein Binding (PPB):	90.75%
Volume Distribution (VD):	2.411	Fu:	8.09%

ADMET: Metabolism

CYP1A2-inhibitor:	0.968	CYP1A2-substrate:	0.852
CYP2C19-inhibitor:	0.763	CYP2C19-substrate:	0.406
CYP2C9-inhibitor:	0.24	CYP2C9-substrate:	0.156
CYP2D6-inhibitor:	0.173	CYP2D6-substrate:	0.179
CYP3A4-inhibitor:	0.023	CYP3A4-substrate:	0.326

ADMET: Excretion

Clearance (CL):

10.388

Half-life (T1/2):

0.717

ADMET: Toxicity

hERG Blockers:	0.054	Human Hepatotoxicity (H-HT):	0.041
Drug-inuced Liver Injury (DILI):	0.059	AMES Toxicity:	0.022
Rat Oral Acute Toxicity:	0.034	Maximum Recommended Daily Dose:	0.026
Skin Sensitization:	0.551	Carcinogencity:	0.411
Eye Corrosion:	0.98	Eye Irritation:	0.995
Respiratory Toxicity:	0.129

*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
ENC000217		0.690			D05OIS		0.643
ENC000014		0.643			D05BMG		0.594
ENC000205		0.643			D0T3LF		0.594
ENC000218		0.594			D0U0RZ		0.559
ENC000053		0.581			D0P6UB		0.543
ENC000128		0.581			D0P9AC		0.529
ENC000219		0.545			D0G1OZ		0.514
ENC000054		0.545			D0R0UJ		0.500
ENC005854		0.545			D0R1CR		0.474
ENC000308		0.543			D0P2GK		0.450

*Note: the compound similarity was calculated by RDKIT.