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	Deisopropylatrazine
	Molecular Formula	C5H8ClN5
	IUPAC Name*	6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
	SMILES	CCNC1=NC(=NC(=N1)N)Cl
	InChI	InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
	InChIKey	IVENSCMCQBJAKW-UHFFFAOYSA-N
	Synonyms	Deisopropylatrazine; Atrazine-desisopropyl; 1007-28-9; Desisopropyl Atrazine; 6-Deisopropylatrazine; desisopropylatrazine; deethylsimazine; Desethylsimazine; 6-Chloro-N2-ethyl-1,3,5-triazine-2,4-diamine; s-Triazine, 2-amino-4-chloro-6-(ethylamino)-; G 28279; 2-Amino-4-chloro-6-ethylamino-s-triazine; 2-Chloro-4-amino-6-ethylamino-s-triazine; 2-amino-4-chloro-6-(ethylamino)-s-triazine; Atrazin-desisopropyl; 1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-; 6-Chloro-N-ethyl-1,3,5-triazine-2,4-diamine; G-28279; 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine; Amino-2-chloro-6-ethylamino-s-triazine; E8EGZ3S34H; 2-Choro-6-ethylamino-4-amino-s-triazine; CHEBI:27399; NSC-13909; Atrazine Desisopropyl 100 microg/mL in Methanol; Atrazine-desisopropyl 10 microg/mL in Acetonitrile; Atrazine-desisopropyl 100 microg/mL in Acetonitrile; Caswell No. 033F; 2-CEAT; NSC 13909; CCRIS 3557; Atrazine-desisopropyl D5 (ethylamino D5); 6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine; UNII-E8EGZ3S34H; Desethyl simazine; F 703; 6-Chloro-N-ethyl-1,3,5-triazine-2,4-diamine (Atrazine-desisopropyl); Atrazine-desisopropyl D5 (ethylamino D5) 100 microg/mL in Acetone; ATRAZIN-DESISOPROPYL PESTANA; Simazine, desethyl; Atrazine deisopropyl; CEAT; Atrazine, desisopropyl; Desisopropylatrazine-d5; starbld0009527; 2-chloro-4-(ethylamino)-6-amino-s-triazine; DEISOPROPYL ATRAZINE; DSSTox_CID_17495; DSSTox_RID_79323; DSSTox_GSID_37495; SCHEMBL1425806; CHEMBL1895845; DTXSID0037495; Desisopropylatrazine-d5(ethyl-d5); ZINC896276; NSC13909; Tox21_300753; AKOS006228875; NCGC00163766-01; NCGC00163766-02; NCGC00163766-03; NCGC00163766-04; NCGC00254658-01; Atrazine-desisopropyl, analytical standard; 2-chloro-4-ethylamino-6-amino-s-triazine; CAS-1007-28-9; CS-0439692; F-703; FT-0666031; C06556; 1,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-; J-000205; Q22330219; 3-AMINO-3-(3,5-DICHLORO-PHENYL)-PROPIONICACID; Atrazine-desisopropyl, PESTANAL(R), analytical standard; 1,3,5-TRIAZINE-2,4-DIAMINE, 6-CHLORO-N2-ETHYL-
	CAS	1007-28-9
	PubChem CID	13878
	ChEMBL ID	CHEMBL1895845

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Triazines Subclass: Aminotriazines Direct Parent: 1,3,5-triazine-2,4-diamin	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:	173.6	ALogp:	1.1
HBD:	2	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	76.7	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.696

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.099	MDCK Permeability:	0.00042403
Pgp-inhibitor:	0	Pgp-substrate:	0.031
Human Intestinal Absorption (HIA):	0.046	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.748	Plasma Protein Binding (PPB):	18.12%
Volume Distribution (VD):	3.851	Fu:	64.15%

ADMET: Metabolism

CYP1A2-inhibitor:	0.035	CYP1A2-substrate:	0.958
CYP2C19-inhibitor:	0.114	CYP2C19-substrate:	0.036
CYP2C9-inhibitor:	0.007	CYP2C9-substrate:	0.002
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.007
CYP3A4-inhibitor:	0.009	CYP3A4-substrate:	0.684

ADMET: Excretion

Clearance (CL):

8.05

Half-life (T1/2):

0.888

ADMET: Toxicity

hERG Blockers:	0.21	Human Hepatotoxicity (H-HT):	0.996
Drug-inuced Liver Injury (DILI):	0.94	AMES Toxicity:	0.17
Rat Oral Acute Toxicity:	0.479	Maximum Recommended Daily Dose:	0.536
Skin Sensitization:	0.93	Carcinogencity:	0.967
Eye Corrosion:	0.003	Eye Irritation:	0.607
Respiratory Toxicity:	0.957

*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
ENC000352		0.209			D0C0SK		0.262
ENC000113		0.171			D06HCP		0.224
ENC000477		0.167			D05GJW		0.221
ENC000112		0.159			D0R5RR		0.214
ENC001348		0.157			D03FLC		0.194
ENC000011		0.157			D0I0RJ		0.190
ENC001351		0.154			D0B8UJ		0.189
ENC002667		0.147			D0G8NN		0.186
ENC000577		0.146			D0A4IJ		0.184
ENC001225		0.140			D00NKB		0.183

*Note: the compound similarity was calculated by RDKIT.