Beta-Alanine

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	ccd76955-8e85-4d4b-9a97-97dc382b7d61
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
IUPAC Name	3-aminopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChI Key	UCMIRNVEIXFBKS-UHFFFAOYSA-N
Popularity	8,010 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃H₇NO₂
Molecular Weight	89.09 g/mol
Exact Mass	89.047678466 g/mol
Topological Polar Surface Area (TPSA)	63.30 Å²
XlogP	-3.00
Atomic LogP (AlogP)	-0.58
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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107-95-9

3-Aminopropanoic acid

3-Aminopropionic acid

Beta Alanine

Abufene

beta-Aminopropionic acid

2-Carboxyethylamine

omega-Aminopropionic acid

3-Aminopropanoate

FEMA No. 3252

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	+	0.9615	96.15%
Caco-2	+	0.5151	51.51%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.6203	62.03%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9649	96.49%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9489	94.89%
P-glycoprotein inhibitior	-	0.9855	98.55%
P-glycoprotein substrate	-	0.9933	99.33%
CYP3A4 substrate	-	0.8418	84.18%
CYP2C9 substrate	+	0.6180	61.80%
CYP2D6 substrate	-	0.7526	75.26%
CYP3A4 inhibition	-	0.9583	95.83%
CYP2C9 inhibition	-	0.9508	95.08%
CYP2C19 inhibition	-	0.9761	97.61%
CYP2D6 inhibition	-	0.9696	96.96%
CYP1A2 inhibition	-	0.9235	92.35%
CYP2C8 inhibition	-	0.9860	98.60%
CYP inhibitory promiscuity	-	0.9847	98.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6520	65.20%
Carcinogenicity (trinary)	Non-required	0.6419	64.19%
Eye corrosion	-	0.8370	83.70%
Eye irritation	+	0.9710	97.10%
Skin irritation	-	0.6408	64.08%
Skin corrosion	+	0.5620	56.20%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8057	80.57%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9251	92.51%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7178	71.78%
Acute Oral Toxicity (c)	III	0.5168	51.68%
Estrogen receptor binding	-	0.9508	95.08%
Androgen receptor binding	-	0.9670	96.70%
Thyroid receptor binding	-	0.9249	92.49%
Glucocorticoid receptor binding	-	0.9159	91.59%
Aromatase binding	-	0.9251	92.51%
PPAR gamma	-	0.8727	87.27%
Honey bee toxicity	-	0.9849	98.49%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.9909	99.09%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5208	P48066	GABA transporter 3	41200 nM 41200 nM	IC50 IC50	PMID: 23886812 PMID: 25147609

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.75%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.13%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.05%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.17%	91.11%

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.

Psophocarpus tetragonolobus

Stangeria eriopus