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	1,2-Diethylbenzene
	Molecular Formula	C10H14
	IUPAC Name*	1,2-diethylbenzene
	SMILES	CCC1=CC=CC=C1CC
	InChI	InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3
	InChIKey	KVNYFPKFSJIPBJ-UHFFFAOYSA-N
	Synonyms	1,2-DIETHYLBENZENE; 135-01-3; o-Diethylbenzene; Benzene, 1,2-diethyl-; Benzene, diethyl-; Benzene, o-diethyl-; 1,2-diethyl-benzene; 25HOX6T1LU; Diethylbenzol; DSSTox_CID_7866; DSSTox_RID_78595; DSSTox_GSID_27866; CAS-25340-17-4; HSDB 4081; EINECS 205-170-1; UNII-25HOX6T1LU; BRN 1904392; diethyl benzene; ortho-Diethylbenzene; 3,4-diethylbenzene; EINECS 246-874-9; MFCD00792900; UN2049; 1,2-DiethyIbenzene; 1,2-diethyl benzene; NSC 405068; BRN 1903396; AI3-15336; 4-05-00-01065 (Beilstein Handbook Reference); BIDD:ER0356; CHEMBL3186870; DTXSID6052742; UNII-9A18Z78Q73; 1,2-DIETHYLBENZENE [HSDB]; ZINC2013553; Tox21_202258; Tox21_303467; MFCD00009258; AKOS015888421; 9A18Z78Q73; NCGC00257453-01; NCGC00259807-01; 1,2-Diethylbenzene, >=99.0% (GC); LS-13808; 1,2-Diethylbenzene, technical grade, 92%; DB-042262; FT-0606393; FT-0624880; 1,2-Diethylbenzene 100 microg/mL in Methanol; Diethylbenzene [UN2049] [Flammable liquid]; EC 246-874-9; EN300-112423; 4-05-00-01067 (Beilstein Handbook Reference); A806866; J-503819; Q2429316
	CAS	135-01-3
	PubChem CID	8657
	ChEMBL ID	CHEMBL3186870

*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:	134.22	ALogp:	3.7
HBD:	0	HBA:	0
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.579

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.269	MDCK Permeability:	0.00002300
Pgp-inhibitor:	0.021	Pgp-substrate:	0.02
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.378
30% Bioavailability (F30%):	0.901

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.819	Plasma Protein Binding (PPB):	95.60%
Volume Distribution (VD):	2.031	Fu:	3.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0.979	CYP1A2-substrate:	0.92
CYP2C19-inhibitor:	0.732	CYP2C19-substrate:	0.343
CYP2C9-inhibitor:	0.389	CYP2C9-substrate:	0.212
CYP2D6-inhibitor:	0.537	CYP2D6-substrate:	0.522
CYP3A4-inhibitor:	0.084	CYP3A4-substrate:	0.351

ADMET: Excretion

Clearance (CL):

9.4

Half-life (T1/2):

0.468

ADMET: Toxicity

hERG Blockers:	0.039	Human Hepatotoxicity (H-HT):	0.025
Drug-inuced Liver Injury (DILI):	0.066	AMES Toxicity:	0.033
Rat Oral Acute Toxicity:	0.058	Maximum Recommended Daily Dose:	0.031
Skin Sensitization:	0.262	Carcinogencity:	0.309
Eye Corrosion:	0.965	Eye Irritation:	0.995
Respiratory Toxicity:	0.069

*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
ENC000407		0.606			D02YYF		0.432
ENC003071		0.435			D0B7OD		0.327
ENC000203		0.417			D0U0RZ		0.318
ENC005498		0.400			D0P6UB		0.311
ENC000222		0.400			D06LYG		0.309
ENC000754		0.400			D05OIS		0.308
ENC000179		0.389			D05BMG		0.302
ENC000217		0.385			D0T3LF		0.302
ENC001315		0.381			D0T3NY		0.302
ENC000823		0.362			D0G1OZ		0.298

*Note: the compound similarity was calculated by RDKIT.