Phe-Gly

Details

• Internal ID: 12267eb8-4634-4b0d-8cc2-9facac30faf0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetic acid
• InChI: InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1
• InChI Key: GLUBLISJVJFHQS-VIFPVBQESA-N
• Popularity: 101 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₂O₃
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.10044231 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -0.24
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• H-PHE-GLY-OH
• 721-90-4
• Phenylalanylglycine
• l-Phenylalanyl-glycine
• Phe-Gly hydrate
• L-Phenylalanylglycine
• CHEMBL417979
• CHEBI:73635
• (S)-2-(2-amino-3-phenylpropanamido)acetic acid
• 2-[(2S)-2-amino-3-phenylpropanamido]acetic acid
• 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetic acid
• phenylalanyl-glycine
• FG dipeptide
• MFCD00021728
• F-G Dipeptide
• L-Phe-Gly
• (S)-Phenylalanylglycine
• L-Phenylalanyl-L-Glycine
• N-(L-phenylalanyl)glycine
• Phenylalanine Glycine dipeptide
• Phenylalanine-Glycine dipeptide
• SCHEMBL1329817
• DTXSID901315619
• FG
• BDBM50139894
• AT16962
• HY-W141936
• BS-29332
• PD119121
• CS-0201727
• (2-Amino-3-phenyl-propionylamino)-acetic acid
• EN300-151353
• ((S)-2-Amino-3-phenyl-propionylamino)-acetic acid
• ((S)-3-Amino-2-oxo-4-phenyl-butylamino)-acetic acid
• {[(2S)-2-Amino-3-phenylpropanoyl]amino}acetic acid
• Q27142685
• F-G

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9102	91.02%
Caco-2	+	0.6477	64.77%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7148	71.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9713	97.13%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8886	88.86%
P-glycoprotein inhibitior	-	0.9927	99.27%
P-glycoprotein substrate	-	0.8531	85.31%
CYP3A4 substrate	-	0.7280	72.80%
CYP2C9 substrate	-	0.6276	62.76%
CYP2D6 substrate	-	0.7609	76.09%
CYP3A4 inhibition	-	0.8989	89.89%
CYP2C9 inhibition	-	0.9691	96.91%
CYP2C19 inhibition	-	0.9530	95.30%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	-	0.9714	97.14%
CYP2C8 inhibition	-	0.9258	92.58%
CYP inhibitory promiscuity	-	0.9913	99.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7374	73.74%
Eye corrosion	-	0.9941	99.41%
Eye irritation	-	0.9847	98.47%
Skin irritation	-	0.8377	83.77%
Skin corrosion	-	0.9666	96.66%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6691	66.91%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5943	59.43%
skin sensitisation	-	0.9180	91.80%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7503	75.03%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8932	89.32%
Acute Oral Toxicity (c)	III	0.5927	59.27%
Estrogen receptor binding	-	0.8735	87.35%
Androgen receptor binding	-	0.7162	71.62%
Thyroid receptor binding	-	0.7857	78.57%
Glucocorticoid receptor binding	-	0.5598	55.98%
Aromatase binding	-	0.5640	56.40%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9691	96.91%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.6610	66.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.69%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	97.66%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	92.99%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.53%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.99%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.93%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.80%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.66%	97.21%
CHEMBL2327	P21452	Neurokinin 2 receptor	82.77%	98.89%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.78%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.61%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.07%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.79%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.65%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6992304
• LOTUS: LTS0189728
• wikiData: Q27142685