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-Triazole
	Molecular Formula	C2H3N3
	IUPAC Name*	1H-1,2,4-triazole
	SMILES	C1=NC=NN1
	InChI	InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
	InChIKey	NSPMIYGKQJPBQR-UHFFFAOYSA-N
	Synonyms	1,2,4-TRIAZOLE; 1H-1,2,4-Triazole; 288-88-0; 4H-1,2,4-triazole; Pyrrodiazole; s-Triazole; 1,2,4-1H-Triazole; 63598-71-0; MFCD00005228; NSC 83128; DTXSID6027131; 1H-[1,2,4]triazole; 10MS0Y1RDI; CHEBI:46077; NSC-83128; (1,2,4)-triazole; [1,2,4]-triazole; 736917-78-5; 1,2,4 triazole; 1H-1,2,4-triazol; 1,2,4-triazol; 4H-1,2,4-Triazole (VAN); Peptone, bacteriological; EINECS 206-022-9; UNII-10MS0Y1RDI; AI3-51031; HSDB 7860; 1,4-Triazole; 1,2,4triazole; 1,3,4-triazole; 1H-1,4-Triazole; 4H-1,4-Triazole; [1,2,4]triazole; 1,2, 4-triazole; 1,2,4,-triazole; [1,2,4]triazol; [1.2.4]-triazole; 1, 2, 4 triazole; [1,2,4]-triazol; 1,2,4-1h triazole; DSSTox_CID_7131; EC 206-022-9; 4H-[1,2,4]Triazole; DSSTox_RID_78318; DSSTox_GSID_27131; 1H-[1,2,4]-triazole; CHEMBL15571; 1,2,4-Triazole, 98%; NIOSH/XZ3807000; CHEBI:35550; EFINACONAZOLE METABOLITE H1; AMY40414; BCP20885; CS-D1150; NSC83128; TRIAZOLE, 1H,1,2,4-; ZINC5943507; Tox21_300113; CGA-71019; MFCD01941334; STK366100; 1,2,4-Triazole, analytical standard; 1H-1,2,4-TRIAZOLE [MI]; AKOS000120326; AKOS000269054; 1H-1,2,4-TRIAZOLE [HSDB]; DB03594; PS-9377; NCGC00247903-01; NCGC00254087-01; BP-12667; CAS-288-88-0; SY001414; DB-002017; BB 0267986; CS-0368547; FT-0607865; T0340; XZ38070000; EN300-20608; 88T880; E76126; T-6200; 1,2,4-Triazole, Vetec(TM) reagent grade, 98%; A819652; Q161300; F1918-0085; Z104479156
	CAS	288-88-0
	PubChem CID	9257
	ChEMBL ID	CHEMBL15571

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Azoles Subclass: Triazoles Direct Parent: Triazoles	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:	69.07	ALogp:	-0.6
HBD:	1	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	41.6	Aromatic Rings:	1
Heavy Atoms:	5	QED Weighted:	0.473

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.512	MDCK Permeability:	0.00000942
Pgp-inhibitor:	0	Pgp-substrate:	0.142
Human Intestinal Absorption (HIA):	0.014	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.059

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.354	Plasma Protein Binding (PPB):	5.28%
Volume Distribution (VD):	0.944	Fu:	91.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.194	CYP1A2-substrate:	0.177
CYP2C19-inhibitor:	0.124	CYP2C19-substrate:	0.097
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.524
CYP2D6-inhibitor:	0.363	CYP2D6-substrate:	0.029
CYP3A4-inhibitor:	0.294	CYP3A4-substrate:	0.155

ADMET: Excretion

Clearance (CL):

10.138

Half-life (T1/2):

0.873

ADMET: Toxicity

hERG Blockers:	0.053	Human Hepatotoxicity (H-HT):	0.18
Drug-inuced Liver Injury (DILI):	0.968	AMES Toxicity:	0.054
Rat Oral Acute Toxicity:	0.347	Maximum Recommended Daily Dose:	0.019
Skin Sensitization:	0.93	Carcinogencity:	0.102
Eye Corrosion:	0.412	Eye Irritation:	0.993
Respiratory Toxicity:	0.242

*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
ENC000059		0.250			D02NJA		0.231
ENC000011		0.189			D08IBS		0.189
ENC000721		0.158			D04KYY		0.189
ENC000138		0.154			D04USC		0.188
ENC002160		0.143			D09UZO		0.158
ENC002316		0.135			D01OUE		0.152
ENC001061		0.121			D0XF8W		0.143
ENC000352		0.121			D08YIN		0.129
ENC000599		0.121			D03OIW		0.125
ENC001065		0.113			D02ZXM		0.122

*Note: the compound similarity was calculated by RDKIT.