DL-Phenylalanine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	ab69d4d7-eaad-4c27-8edd-34cc5d8bcb29
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
IUPAC Name	2-amino-3-phenylpropanoic acid
SMILES (Canonical)	C1=CC=C(C=C1)CC(C(=O)O)N
SMILES (Isomeric)	C1=CC=C(C=C1)CC(C(=O)O)N
InChI	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
InChI Key	COLNVLDHVKWLRT-UHFFFAOYSA-N
Popularity	689 references in papers

Physical and Chemical Properties

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Molecular Formula	C₉H₁₁NO₂
Molecular Weight	165.19 g/mol
Exact Mass	165.078978594 g/mol
Topological Polar Surface Area (TPSA)	63.30 Å²
XlogP	-1.50
Atomic LogP (AlogP)	0.64
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	3

Synonyms

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150-30-1

2-amino-3-phenylpropanoic acid

DL-3-Phenylalanine

H-DL-Phe-OH

DLPA

Phenylalanine DL-form

Alanine, phenyl-, dl-

Phenylalanine, dl-

DL-2-Amino-3-phenylpropanoic acid

FEMA No. 3726

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.9312	93.12%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.5948	59.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9739	97.39%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8471	84.71%
P-glycoprotein inhibitior	-	0.9945	99.45%
P-glycoprotein substrate	-	0.9757	97.57%
CYP3A4 substrate	-	0.8059	80.59%
CYP2C9 substrate	-	0.6084	60.84%
CYP2D6 substrate	-	0.7197	71.97%
CYP3A4 inhibition	-	0.9278	92.78%
CYP2C9 inhibition	-	0.9792	97.92%
CYP2C19 inhibition	-	0.9797	97.97%
CYP2D6 inhibition	-	0.9674	96.74%
CYP1A2 inhibition	-	0.9448	94.48%
CYP2C8 inhibition	-	0.9466	94.66%
CYP inhibitory promiscuity	-	0.9896	98.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5911	59.11%
Carcinogenicity (trinary)	Non-required	0.7588	75.88%
Eye corrosion	-	0.9987	99.87%
Eye irritation	-	0.7870	78.70%
Skin irritation	-	0.6288	62.88%
Skin corrosion	-	0.7838	78.38%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8488	84.88%
Micronuclear	+	0.6874	68.74%
Hepatotoxicity	+	0.5380	53.80%
skin sensitisation	-	0.7580	75.80%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8135	81.35%
Acute Oral Toxicity (c)	III	0.6736	67.36%
Estrogen receptor binding	-	0.9432	94.32%
Androgen receptor binding	-	0.7618	76.18%
Thyroid receptor binding	-	0.8910	89.10%
Glucocorticoid receptor binding	-	0.6220	62.20%
Aromatase binding	-	0.8407	84.07%
PPAR gamma	-	0.6880	68.80%
Honey bee toxicity	-	0.9758	97.58%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.6719	67.19%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.86%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.56%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.15%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	90.26%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.61%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.45%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.27%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.18%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.06%	94.62%
CHEMBL2327	P21452	Neurokinin 2 receptor	81.14%	98.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Glinus oppositifolius

Glycine max

Kaempferia parviflora

Lemna aequinoctialis

Panax ginseng

Paris fargesii

Platycodon grandiflorus

Pseudostellaria heterophylla