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	Phenylahistin
	Molecular Formula	C20H22N4O2
	IUPAC Name*	(3S,6Z)-3-benzyl-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
	SMILES	CC(C)(C=C)C1=C(N=CN1)/C=C\2/C(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3
	InChI	InChI=1S/C20H22N4O2/c1-4-20(2,3)17-14(21-12-22-17)11-16-19(26)23-15(18(25)24-16)10-13-8-6-5-7-9-13/h4-9,11-12,15H,1,10H2,2-3H3,(H,21,22)(H,23,26)(H,24,25)/b16-11-/t15-/m0/s1
	InChIKey	GWMHBVLPNWHWGW-CNYBTUBUSA-N
	Synonyms	Phenylahistin; (-)-Phenylahistin; 200815-37-8; SCHEMBL81222; CHEMBL319291; DTXSID801336373; Q15425275; (3S,6Z)-3-benzyl-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
	CAS	200815-37-8
	PubChem CID	9798496
	ChEMBL ID	CHEMBL319291

*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:	350.4	ALogp:	3.0
HBD:	3	HBA:	3
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	86.9	Aromatic Rings:	3
Heavy Atoms:	26	QED Weighted:	0.572

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.275	MDCK Permeability:	0.00001740
Pgp-inhibitor:	0.708	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.285
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.022	Plasma Protein Binding (PPB):	98.51%
Volume Distribution (VD):	0.501	Fu:	1.30%

ADMET: Metabolism

CYP1A2-inhibitor:	0.062	CYP1A2-substrate:	0.218
CYP2C19-inhibitor:	0.466	CYP2C19-substrate:	0.062
CYP2C9-inhibitor:	0.827	CYP2C9-substrate:	0.967
CYP2D6-inhibitor:	0.796	CYP2D6-substrate:	0.07
CYP3A4-inhibitor:	0.889	CYP3A4-substrate:	0.859

ADMET: Excretion

Clearance (CL):

4.786

Half-life (T1/2):

0.922

ADMET: Toxicity

hERG Blockers:	0.039	Human Hepatotoxicity (H-HT):	0.292
Drug-inuced Liver Injury (DILI):	0.978	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.672	Maximum Recommended Daily Dose:	0.018
Skin Sensitization:	0.275	Carcinogencity:	0.04
Eye Corrosion:	0.003	Eye Irritation:	0.025
Respiratory Toxicity:	0.98

*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
ENC002895		0.560			D0U0RZ		0.288
ENC004926		0.526			D02PAH		0.281
ENC003988		0.524			D01PZD		0.278
ENC004927		0.515			D05EPM		0.278
ENC005569		0.511			D0G1OZ		0.277
ENC001957		0.511			D0Y7RW		0.277
ENC004648		0.456			D08UMH		0.271
ENC002631		0.448			D02WUC		0.264
ENC002717		0.424			D09LDR		0.262
ENC001910		0.415			D0P3JU		0.262

*Note: the compound similarity was calculated by RDKIT.