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	N-Acetyl-L-phenylalanine
	Molecular Formula	C11H13NO3
	IUPAC Name*	(2S)-2-acetamido-3-phenylpropanoic acid
	SMILES	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
	InChI	InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
	InChIKey	CBQJSKKFNMDLON-JTQLQIEISA-N
	Synonyms	N-Acetyl-L-phenylalanine; 2018-61-3; Ac-Phe-OH; Acetyl-L-phenylalanine; acetylphenylalanine; N-Acetylphenylalanine; L-Phenylalanine, N-acetyl-; (S)-2-Acetamido-3-phenylpropanoic acid; L-N-Acetylphenylalanine; (2S)-2-acetamido-3-phenylpropanoic acid; Phenylalanine, N-acetyl-; N-Acetyl-3-phenyl-L-alanine; Alanine, N-acetyl-3-phenyl-, L-; N-Acetyl-l-phenalanine; NSC 45699; CHEBI:16259; NP5BT39467; MFCD00063158; UNII-NP5BT39467; NSC-45699; N-Ac-Phenylalanine; 5CR; EINECS 217-959-8; N-Ac-L-Phe; N-Acetyl Phenylalanine; N-Acetyl-Phenylalanine; n-acetyl-l-phenylalanin; N-Acetyl L-phenylalanine; Maybridge1_002391; (2S)-2-(acetylamino)-3-phenylpropanoic acid; AFALANINE, (S)-; N-Acetyl-(S)-phenylalanine; CHEMBL55743; DivK1c_001143; SCHEMBL158613; ACETYLPHENYLALANINE, L-; HMS548E15; DTXSID20883539; N-ACETYLPHENYLALANINE, L-; (+)-N-ACETYLPHENYLALANINE; HMS3264C06; Pharmakon1600-01506105; ZINC135391; ACT07471; HY-Y0068; CCG-46423; NSC760131; s6362; (+)-N-ACETYL-L-PHENYLALANINE; AKOS001051290; AKOS015837745; AM82155; CS-W020567; N-ALPHA-ACETYL-DL-PHENYLALANINE; NSC-760131; CDS1_000103; NCGC00264266-02; AC-24138; BP-12302; TS-00391; (S)-2-acetylamino-3-phenyl-propionic acid; C03519; EN300-937150; M02987; AB01209616-01; AB01209616-04; AB01209616_05; N-Acetyl-L-phenylalanine, ReagentPlus(R), 99%; 018A613; (S)-2-(ACETYLAMINO)-3-PHENYLPROPANOIC ACID; J-300205; SR-01000636121-1; W-107639; BRD-K53205568-001-01-8; Q27101819; Z56968155; N-Acetyl-L-phenylalanine, Vetec(TM) reagent grade, 98%; 545BBBE7-685F-4C55-87D5-4AB08113ECE0
	CAS	2018-61-3
	PubChem CID	74839
	ChEMBL ID	CHEMBL55743

*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: Phenylalanine and derivat	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:	207.23	ALogp:	0.6
HBD:	2	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.4	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.78

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.685	MDCK Permeability:	0.00010864
Pgp-inhibitor:	0	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.062	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.498	Plasma Protein Binding (PPB):	24.77%
Volume Distribution (VD):	0.183	Fu:	65.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.02	CYP1A2-substrate:	0.069
CYP2C19-inhibitor:	0.04	CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.012	CYP2C9-substrate:	0.661
CYP2D6-inhibitor:	0.022	CYP2D6-substrate:	0.208
CYP3A4-inhibitor:	0.012	CYP3A4-substrate:	0.081

ADMET: Excretion

Clearance (CL):

1.705

Half-life (T1/2):

0.768

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.226
Drug-inuced Liver Injury (DILI):	0.648	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.019	Maximum Recommended Daily Dose:	0.014
Skin Sensitization:	0.135	Carcinogencity:	0.043
Eye Corrosion:	0.003	Eye Irritation:	0.062
Respiratory Toxicity:	0.024

*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
ENC001904		0.673			D0R1CR		0.574
ENC000130		0.574			D05OFX		0.569
ENC001819		0.574			D06PSS		0.544
ENC000218		0.500			D0RA5Q		0.538
ENC000054		0.500			D07ONP		0.481
ENC000693		0.500			D0X5SJ		0.475
ENC002126		0.492			D0P6UB		0.469
ENC005220		0.485			D0T3LF		0.468
ENC002014		0.481			D05BMG		0.468
ENC004716		0.481			D06XGW		0.435

*Note: the compound similarity was calculated by RDKIT.