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	1,2,4,5-Tetramethylbenzene
	Molecular Formula	C10H14
	IUPAC Name*	1,2,4,5-tetramethylbenzene
	SMILES	CC1=CC(=C(C=C1C)C)C
	InChI	InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3
	InChIKey	SQNZJJAZBFDUTD-UHFFFAOYSA-N
	Synonyms	1,2,4,5-TETRAMETHYLBENZENE; 95-93-2; Durene; Durol; Benzene, 1,2,4,5-tetramethyl-; p-Xylene, 2,5-dimethyl-; 1,2,4,5-tetramethyl-benzene; CHEBI:38978; 181426CFYB; NSC-6770; DSSTox_CID_9124; DSSTox_RID_78675; DSSTox_GSID_29124; CAS-95-93-2; NSC 6770; EINECS 202-465-7; Duren; UNII-181426CFYB; AI3-25182; CCRIS 8660; 2,5-dimethyl-p-xylene; DURENE [MI]; NCIMech_000514; BIDD:ER0685; 1,2,4,5-tetramethyl benzene; CHEMBL1797134; DTXSID1029124; NSC6770; WLN: 1R B1 D1 E1; ZINC1295393; Tox21_201920; Tox21_303511; 1,2,4,5-TETRAMETHLYBENZENE; MFCD00008528; STL268879; 1,2,4,5-Tetramethylbenzene, 98%; AKOS000119934; NCGC00249135-01; NCGC00257264-01; NCGC00259469-01; LS-13806; DB-038211; FT-0625629; T0140; T0714; 1,2,4,5-TETRAMETHYLBENZENE (DURENE); EN300-19396; Q907919; W-100151; F0001-2285; Z104473710; 1,2,4,5-Tetramethylbenzene, Standard for quantitative NMR, TraceCERT(R)
	CAS	95-93-2
	PubChem CID	7269
	ChEMBL ID	CHEMBL1797134

*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:	4.0
HBD:	0	HBA:	0
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.507

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.631	MDCK Permeability:	0.00001950
Pgp-inhibitor:	0.079	Pgp-substrate:	0.02
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.962
30% Bioavailability (F30%):	0.968

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.899	Plasma Protein Binding (PPB):	92.28%
Volume Distribution (VD):	0.914	Fu:	6.03%

ADMET: Metabolism

CYP1A2-inhibitor:	0.762	CYP1A2-substrate:	0.948
CYP2C19-inhibitor:	0.603	CYP2C19-substrate:	0.898
CYP2C9-inhibitor:	0.13	CYP2C9-substrate:	0.717
CYP2D6-inhibitor:	0.302	CYP2D6-substrate:	0.933
CYP3A4-inhibitor:	0.11	CYP3A4-substrate:	0.523

ADMET: Excretion

Clearance (CL):

9.843

Half-life (T1/2):

0.429

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.076
Drug-inuced Liver Injury (DILI):	0.068	AMES Toxicity:	0.221
Rat Oral Acute Toxicity:	0.023	Maximum Recommended Daily Dose:	0.619
Skin Sensitization:	0.249	Carcinogencity:	0.656
Eye Corrosion:	0.961	Eye Irritation:	0.996
Respiratory Toxicity:	0.036

*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
ENC001026		0.447			D0Y4DY		0.271
ENC000342		0.444			D0FA2O		0.259
ENC000180		0.429			D0X0RI		0.245
ENC000728		0.385			D01PJR		0.235
ENC000084		0.368			D06GIP		0.222
ENC000614		0.351			D0X4RN		0.220
ENC000364		0.351			D0U3DU		0.214
ENC000242		0.351			D05VIX		0.213
ENC002336		0.317			D0S5CH		0.203
ENC005230		0.317			D09EBS		0.203

*Note: the compound similarity was calculated by RDKIT.