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-Trimethylbenzene
	Molecular Formula	C9H12
	IUPAC Name*	1,2,4-trimethylbenzene
	SMILES	CC1=CC(=C(C=C1)C)C
	InChI	InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
	InChIKey	GWHJZXXIDMPWGX-UHFFFAOYSA-N
	Synonyms	1,2,4-TRIMETHYLBENZENE; Pseudocumene; 95-63-6; Pseudocumol; Psi-cumene; as-Trimethylbenzene; Benzene, 1,2,4-trimethyl-; 1,3,4-Trimethylbenzene; Uns-trimethylbenzene; 1,2,5-Trimethylbenzene; Asymmetrical trimethylbenzene; .psi.-Cumene; 1,2,4-trimethyl-benzene; Benzene, 1,2,5-trimethyl-; pseudo-cumene; 1,2,4-Trimethyl benzene; NSC 65600; CHEBI:34039; NSC-65600; 34X0W8052F; DSSTox_CID_1402; DSSTox_RID_76140; DSSTox_GSID_21402; CAS-95-63-6; 1,2,4-Trimethylbenzene, analytical standard; HSDB 5293; EINECS 202-436-9; pseudo cumene; AI3-03976; CCRIS 8146; UNII-34X0W8052F; 1,4-Trimethylbenzene; PSUEDO-CUMENE; laquo Psiraquo -Cumene; METHYL-P-XYLENE; 1,2,4 trimethylbenzene; Benzene,2,4-trimethyl-; PSEUDOCUMENE [MI]; 1,2,5-trimethyl-benzene; 1,2, 4-Trimethylbenzene; EC 202-436-9; BIDD:ER0682; TRIMETHYLBENZENE [INCI]; ScintiVerse™ II Cocktail; ScintiVerse™ LC Cocktail; 1.2.4-TRIMETHYLBENZENE; CHEMBL1797280; DTXSID6021402; WLN: 1R B1 D1; 1,2,4-Trimethylbenzene, 98%; NSC65600; TRIMETHYLBENZENE, 1,2,4-; ZINC1692473; Tox21_200518; Tox21_300049; MFCD00008527; STL268868; AKOS000120059; 1,2,4-Trimethylbenzene (pseudocumene); 1,2,4-TRIMETHYLBENZENE [HSDB]; NCGC00247891-01; NCGC00247891-02; NCGC00254118-01; NCGC00258072-01; PS-11947; 1,2,4-Trimethylbenzene (ACD/Name 4.0); FT-0606255; S0662; T0469; EN300-20076; A937622; Q376994; 1,2,4-Trimethylbenzene 100 microg/mL in Methanol; F0001-2275; Z104476700; 1,2,4-Trimethylbenzene, certified reference material, TraceCERT(R); XBZ
	CAS	95-63-6
	PubChem CID	7247
	ChEMBL ID	CHEMBL1797280

*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:	3.0
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:	-4.396	MDCK Permeability:	0.00002450
Pgp-inhibitor:	0.003	Pgp-substrate:	0.009
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.532
30% Bioavailability (F30%):	0.872

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.936	Plasma Protein Binding (PPB):	90.28%
Volume Distribution (VD):	1.537	Fu:	9.61%

ADMET: Metabolism

CYP1A2-inhibitor:	0.881	CYP1A2-substrate:	0.945
CYP2C19-inhibitor:	0.788	CYP2C19-substrate:	0.892
CYP2C9-inhibitor:	0.259	CYP2C9-substrate:	0.707
CYP2D6-inhibitor:	0.423	CYP2D6-substrate:	0.925
CYP3A4-inhibitor:	0.138	CYP3A4-substrate:	0.559

ADMET: Excretion

Clearance (CL):

10.826

Half-life (T1/2):

0.535

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.074
Drug-inuced Liver Injury (DILI):	0.086	AMES Toxicity:	0.09
Rat Oral Acute Toxicity:	0.03	Maximum Recommended Daily Dose:	0.181
Skin Sensitization:	0.284	Carcinogencity:	0.623
Eye Corrosion:	0.976	Eye Irritation:	0.996
Respiratory Toxicity:	0.035

*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
ENC000614		0.600			D06GIP		0.432
ENC000498		0.594			D05VIX		0.358
ENC000552		0.545			D0X0RI		0.341
ENC000649		0.545			D01PJR		0.326
ENC000364		0.500			D0X4RN		0.273
ENC001744		0.475			D0U3DU		0.269
ENC000342		0.471			D03WEX		0.269
ENC000239		0.438			D0WO8W		0.254
ENC000179		0.438			D0FA2O		0.246
ENC000181		0.429			D0S5LH		0.244

*Note: the compound similarity was calculated by RDKIT.