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	Terezine D
	Molecular Formula	C19H23N3O2
	IUPAC Name*	(3S,6S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
	SMILES	C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CNC3=C(C=CC=C23)CC=C(C)C
	InChI	InChI=1S/C19H23N3O2/c1-11(2)7-8-13-5-4-6-15-14(10-20-17(13)15)9-16-19(24)21-12(3)18(23)22-16/h4-7,10,12,16,20H,8-9H2,1-3H3,(H,21,24)(H,22,23)/t12-,16-/m0/s1
	InChIKey	IHJVJWQYVQWURS-LRDDRELGSA-N
	Synonyms	Terezine D; Terezin D; CHEMBL513584; MEGxm0_000106; (3S,6S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
	CAS	NA
	PubChem CID	10245773
	ChEMBL ID	CHEMBL513584

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Alpha amino acids and der	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:	325.4	ALogp:	3.1
HBD:	3	HBA:	2
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	74.0	Aromatic Rings:	3
Heavy Atoms:	24	QED Weighted:	0.756

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.928	MDCK Permeability:	0.00000441
Pgp-inhibitor:	0.003	Pgp-substrate:	0.557
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.928
30% Bioavailability (F30%):	0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.736	Plasma Protein Binding (PPB):	83.57%
Volume Distribution (VD):	0.931	Fu:	11.37%

ADMET: Metabolism

CYP1A2-inhibitor:	0.364	CYP1A2-substrate:	0.212
CYP2C19-inhibitor:	0.855	CYP2C19-substrate:	0.075
CYP2C9-inhibitor:	0.406	CYP2C9-substrate:	0.704
CYP2D6-inhibitor:	0.319	CYP2D6-substrate:	0.675
CYP3A4-inhibitor:	0.727	CYP3A4-substrate:	0.226

ADMET: Excretion

Clearance (CL):

7.16

Half-life (T1/2):

0.758

ADMET: Toxicity

hERG Blockers:	0.063	Human Hepatotoxicity (H-HT):	0.892
Drug-inuced Liver Injury (DILI):	0.711	AMES Toxicity:	0.076
Rat Oral Acute Toxicity:	0.789	Maximum Recommended Daily Dose:	0.813
Skin Sensitization:	0.107	Carcinogencity:	0.072
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.234

*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
ENC002069		0.640			D0NG7O		0.270
ENC003864		0.505			D0AN7B		0.250
ENC002068		0.505			D0N1WU		0.235
ENC006005		0.488			D0Z6UC		0.232
ENC004711		0.482			D05EJG		0.225
ENC002631		0.478			D09ZIO		0.222
ENC002460		0.460			D0X7KB		0.221
ENC000859		0.445			D0BV3J		0.221
ENC003866		0.434			D02DMQ		0.218
ENC003867		0.434			D0QD1G		0.218

*Note: the compound similarity was calculated by RDKIT.