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	Mesitylene
	Molecular Formula	C9H12
	IUPAC Name*	1,3,5-trimethylbenzene
	SMILES	CC1=CC(=CC(=C1)C)C
	InChI	InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
	InChIKey	AUHZEENZYGFFBQ-UHFFFAOYSA-N
	Synonyms	MESITYLENE; 1,3,5-Trimethylbenzene; 108-67-8; sym-Trimethylbenzene; Benzene, 1,3,5-trimethyl-; 3,5-Dimethyltoluene; Fleet-X; Trimethylbenzol; s-Trimethylbenzene; 2,4,6-trimethylbenzene; 1,3,5-trimethyl-benzene; NSC 9273; Trimethylbenzene, 1,3,5-; CHEBI:34833; 887L18KQ6X; NSC-9273; DSSTox_CID_6797; DSSTox_RID_78217; DSSTox_GSID_26797; CAS-108-67-8; HSDB 92; EINECS 203-604-4; UN2325; UNII-887L18KQ6X; AI3-23973; CCRIS 8147; Mesitylene, 98%; MESITYLENE [MI]; MESITYLENE [HSDB]; MESITYLENE [INCI]; 1,3, 5-Trimethylbenzene; EC 203-604-4; BIDD:ER0286; Mesitylene (ACD/Name 4.0); Mesitylene, analytical standard; CHEMBL1797281; DTXSID6026797; WLN: 1R C1 E1; Mesitylene, reagent grade, 97%; NSC9273; BENZENE,1,3,5-TRIMETHYL; STR03436; ZINC1699890; Tox21_201452; Tox21_300341; MFCD00008538; STL268905; 1,3,5-Trimethylbenzene (Mesitylene); AKOS000120144; Mesitylene, purum, >=98.0% (GC); UN 2325; NCGC00247999-01; NCGC00247999-02; NCGC00254430-01; NCGC00259003-01; FT-0606520; S0658; T0470; EN300-19371; A801911; Q425161; 1,3,5-Trimethylbenzene 100 microg/mL in Methanol; J-002179; J-521685; 1,3,5-Trimethylbenzene [UN2325] [Flammable liquid]; F0001-0175; Mesitylene, certified reference material, TraceCERT(R)
	CAS	108-67-8
	PubChem CID	7947
	ChEMBL ID	CHEMBL1797281

*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:	120.19	ALogp:	3.4
HBD:	0	HBA:	0
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	9	QED Weighted:	0.492

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.332	MDCK Permeability:	0.00002340
Pgp-inhibitor:	0.003	Pgp-substrate:	0.008
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.276
30% Bioavailability (F30%):	0.851

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.984	Plasma Protein Binding (PPB):	89.20%
Volume Distribution (VD):	0.766	Fu:	6.59%

ADMET: Metabolism

CYP1A2-inhibitor:	0.763	CYP1A2-substrate:	0.922
CYP2C19-inhibitor:	0.758	CYP2C19-substrate:	0.896
CYP2C9-inhibitor:	0.143	CYP2C9-substrate:	0.485
CYP2D6-inhibitor:	0.387	CYP2D6-substrate:	0.881
CYP3A4-inhibitor:	0.145	CYP3A4-substrate:	0.534

ADMET: Excretion

Clearance (CL):

10.798

Half-life (T1/2):

0.758

ADMET: Toxicity

hERG Blockers:	0.035	Human Hepatotoxicity (H-HT):	0.172
Drug-inuced Liver Injury (DILI):	0.055	AMES Toxicity:	0.036
Rat Oral Acute Toxicity:	0.035	Maximum Recommended Daily Dose:	0.098
Skin Sensitization:	0.344	Carcinogencity:	0.247
Eye Corrosion:	0.973	Eye Irritation:	0.994
Respiratory Toxicity:	0.091

*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
ENC000692		0.594			D0S5CH		0.353
ENC000180		0.412			D06GIP		0.293
ENC000239		0.394			D0FA2O		0.268
ENC000736		0.385			D07EXH		0.231
ENC000353		0.371			D0X0RI		0.229
ENC000491		0.353			D0M8RC		0.222
ENC000181		0.351			D05VIX		0.220
ENC001186		0.345			D01PJR		0.220
ENC000498		0.342			D02UFG		0.208
ENC000364		0.333			D05YBZ		0.200

*Note: the compound similarity was calculated by RDKIT.