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	L-valyl-L-phenylalanine
	Molecular Formula	C14H20N2O3
	IUPAC Name*	(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoic acid
	SMILES	CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N
	InChI	InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
	InChIKey	GJNDXQBALKCYSZ-RYUDHWBXSA-N
	Synonyms	H-VAL-PHE-OH; 3918-92-1; L-valyl-L-phenylalanine; valylphenylalanine; VAL-PHE; L-Phenylalanine, L-valyl-; CHEMBL8486; CHEBI:75016; (2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-phenylpropanoic acid; (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoic acid; (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate; L-Val-L-Phe; VF dipeptide; V-F Dipeptide; Valyl-Phenylalanine; L-Val-L-Phe-OH; Valine Phenylalanine dipeptide; Valine-Phenylalanine dipeptide; SCHEMBL7335375; DTXSID80959966; 75946-40-6; ZINC1605725; BDBM50142287; MFCD00020423; AKOS010421061; CS-7910; BS-49068; DS-012099; HY-107378; E78082; EN300-16256474; Q27145075; (S)-2-((S)-2-Amino-3-methyl-butyrylamino)-3-phenyl-propionic acid
	CAS	3918-92-1
	PubChem CID	6993120
	ChEMBL ID	CHEMBL8486

*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: Dipeptides	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:	264.32	ALogp:	-2.2
HBD:	3	HBA:	4
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	92.4	Aromatic Rings:	1
Heavy Atoms:	19	QED Weighted:	0.719

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.05	MDCK Permeability:	0.00105773
Pgp-inhibitor:	0	Pgp-substrate:	0.012
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.829	Plasma Protein Binding (PPB):	31.53%
Volume Distribution (VD):	0.254	Fu:	64.84%

ADMET: Metabolism

CYP1A2-inhibitor:	0.034	CYP1A2-substrate:	0.04
CYP2C19-inhibitor:	0.069	CYP2C19-substrate:	0.084
CYP2C9-inhibitor:	0.025	CYP2C9-substrate:	0.56
CYP2D6-inhibitor:	0.146	CYP2D6-substrate:	0.213
CYP3A4-inhibitor:	0.029	CYP3A4-substrate:	0.164

ADMET: Excretion

Clearance (CL):

4.218

Half-life (T1/2):

0.872

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.33
Drug-inuced Liver Injury (DILI):	0.101	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.5	Maximum Recommended Daily Dose:	0.02
Skin Sensitization:	0.078	Carcinogencity:	0.052
Eye Corrosion:	0.004	Eye Irritation:	0.03
Respiratory Toxicity:	0.166

*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
ENC000717		0.673			D0RA5Q		0.667
ENC002126		0.552			D06PSS		0.554
ENC000130		0.527			D0R1CR		0.527
ENC001819		0.448			D05BMG		0.463
ENC001514		0.429			D0T3LF		0.463
ENC000214		0.426			D0X5SJ		0.455
ENC001906		0.425			D00DEF		0.444
ENC001902		0.417			D05OFX		0.443
ENC000054		0.411			D0P6UB		0.439
ENC002451		0.410			D0SH3I		0.433

*Note: the compound similarity was calculated by RDKIT.