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	N,N,N'-Trimethyl-1,4-benzenediamine
	Molecular Formula	C9H14N2
	IUPAC Name*	1-N,4-N,4-N-trimethylbenzene-1,4-diamine
	SMILES	CNC1=CC=C(C=C1)N(C)C
	InChI	InChI=1S/C9H14N2/c1-10-8-4-6-9(7-5-8)11(2)3/h4-7,10H,1-3H3
	InChIKey	AWXUBHMURFEJMY-UHFFFAOYSA-N
	Synonyms	5369-34-6; N,N,N'-Trimethyl-1,4-benzenediamine; N1,N1,N4-trimethylbenzene-1,4-diamine; 1-N,4-N,4-N-trimethylbenzene-1,4-diamine; 1,4-Benzenediamine, N,N,N'-trimethyl-; N,N,N'-Trimethylbenzene-1,4-diamine; SCHEMBL146321; DTXSID50201944; n,n,n'-trimethyl-p-phenylenediamine; ZINC32190450; AKOS008064983; N,N,N'-Trimethyl-1,4-phenylenediamine; N,N,N'-trimethyl-benzene-1,4-diamine; CS-0301381; EN300-66879; A900863; n,n,n'-trimethyl-1,4-benzenediamine dihydrochloride
	CAS	5369-34-6
	PubChem CID	591595
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic nitrogen compound Class: Organonitrogen compounds Subclass: Amines Direct Parent: Phenylalkylamines	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:	150.22	ALogp:	2.0
HBD:	1	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	15.3	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.696

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.543	MDCK Permeability:	0.00002330
Pgp-inhibitor:	0	Pgp-substrate:	0.949
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.974	Plasma Protein Binding (PPB):	80.62%
Volume Distribution (VD):	1.636	Fu:	22.04%

ADMET: Metabolism

CYP1A2-inhibitor:	0.931	CYP1A2-substrate:	0.888
CYP2C19-inhibitor:	0.718	CYP2C19-substrate:	0.719
CYP2C9-inhibitor:	0.375	CYP2C9-substrate:	0.299
CYP2D6-inhibitor:	0.106	CYP2D6-substrate:	0.898
CYP3A4-inhibitor:	0.431	CYP3A4-substrate:	0.195

ADMET: Excretion

Clearance (CL):

9.628

Half-life (T1/2):

0.714

ADMET: Toxicity

hERG Blockers:	0.043	Human Hepatotoxicity (H-HT):	0.154
Drug-inuced Liver Injury (DILI):	0.311	AMES Toxicity:	0.928
Rat Oral Acute Toxicity:	0.549	Maximum Recommended Daily Dose:	0.061
Skin Sensitization:	0.883	Carcinogencity:	0.854
Eye Corrosion:	0.773	Eye Irritation:	0.993
Respiratory Toxicity:	0.987

*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
ENC000072		0.333			D0U5QK		0.333
ENC000106		0.320			D08HQK		0.317
ENC000672		0.320			D02WAB		0.314
ENC000233		0.300			D09NYS		0.299
ENC000199		0.295			D02AQY		0.283
ENC000221		0.279			D04VMT		0.279
ENC000086		0.268			D0P8RS		0.267
ENC000152		0.265			D0KD1U		0.262
ENC000222		0.261			D0YQ5L		0.255
ENC000733		0.250			D08GYO		0.254

*Note: the compound similarity was calculated by RDKIT.