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	1,2,3-Trimethylbenzene
	Molecular Formula	C9H12
	IUPAC Name*	1,2,3-trimethylbenzene
	SMILES	CC1=C(C(=CC=C1)C)C
	InChI	InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
	InChIKey	FYGHSUNMUKGBRK-UHFFFAOYSA-N
	Synonyms	1,2,3-TRIMETHYLBENZENE; 526-73-8; Hemimellitene; Hemellitol; Trimethylbenzene; Hemimellitol; Benzene, 1,2,3-trimethyl-; 25551-13-7; ZK4R7UPH6R; 1,2,3-trimethyl-benzene; CHEBI:34037; NSC-5167; 1,3-Trimethylbenzene; Hemimellitene, 90.5%; Benzene,2,3-trimethyl-; 1,2,3-Trimethylbenzene 100 microg/mL in Methanol; WLN: 1R B1 C1; 1,3-Trimethylbenzene, 90.5%; NSC 5167; 1,2,3-Trimethylbenzene, 90.5%; EINECS 208-394-8; UNII-ZK4R7UPH6R; BRN 1903410; Trimethylbenzene, 1,2,3-; CCRIS 8145; HSDB 7551; 1,2,3-TrimethyIbenzene; DSSTox_CID_27750; HEMIMELLITENE [HSDB]; DSSTox_GSID_47769; 4-05-00-01007 (Beilstein Handbook Reference); BIDD:ER0517; CHEMBL1797279; DTXSID8047769; NSC5167; 1,2,3-TRIMETHYL BENZENE; AMY25707; NSC65599; ZINC1680739; Tox21_303868; MFCD00008520; NSC-65599; AKOS009031505; 1,2,3-Trimethylbenzene (>90per cent); NCGC00357131-01; CAS-526-73-8; 1,2,3-Trimethylbenzene, analytical standard; FT-0606232; T0468; EN300-19373; 1,2,3-Trimethylbenzene, technical grade, 90%; A829196; Q4352416; W-105806; F0001-1357
	CAS	526-73-8
	PubChem CID	10686
	ChEMBL ID	CHEMBL1797279

*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:	3.6
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:	-4.34	MDCK Permeability:	0.00002780
Pgp-inhibitor:	0.001	Pgp-substrate:	0.119
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.683
30% Bioavailability (F30%):	0.91

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.82	Plasma Protein Binding (PPB):	88.84%
Volume Distribution (VD):	1.682	Fu:	11.03%

ADMET: Metabolism

CYP1A2-inhibitor:	0.915	CYP1A2-substrate:	0.942
CYP2C19-inhibitor:	0.702	CYP2C19-substrate:	0.903
CYP2C9-inhibitor:	0.251	CYP2C9-substrate:	0.799
CYP2D6-inhibitor:	0.279	CYP2D6-substrate:	0.924
CYP3A4-inhibitor:	0.193	CYP3A4-substrate:	0.464

ADMET: Excretion

Clearance (CL):

11.194

Half-life (T1/2):

0.524

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.056
Drug-inuced Liver Injury (DILI):	0.108	AMES Toxicity:	0.188
Rat Oral Acute Toxicity:	0.023	Maximum Recommended Daily Dose:	0.202
Skin Sensitization:	0.37	Carcinogencity:	0.686
Eye Corrosion:	0.986	Eye Irritation:	0.997
Respiratory Toxicity:	0.03

*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
ENC000342		0.563			D0X0RI		0.475
ENC001334		0.545			D01PJR		0.452
ENC000179		0.533			D0U3DU		0.404
ENC000180		0.500			D0X4RN		0.373
ENC000614		0.412			D0WO8W		0.345
ENC000239		0.394			D0G7DJ		0.322
ENC000240		0.394			D05FTJ		0.321
ENC000365		0.378			D09RHQ		0.311
ENC000498		0.378			D0A0FL		0.297
ENC000404		0.371			D09QUQ		0.297

*Note: the compound similarity was calculated by RDKIT.