N-methyl-beta-alanine

Details

• Internal ID: f1416954-c385-4370-b6ea-15de1bad4537
• 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-(methylamino)propanoic acid
• InChI: InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
• InChI Key: VDIPNVCWMXZNFY-UHFFFAOYSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉NO₂
• Molecular Weight: 103.12 g/mol
• Exact Mass: 103.063328530 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -0.32
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 2679-14-3
• 3-(METHYLAMINO)PROPIONIC ACID
• N-Methyl-beta-alanine
• beta-Alanine, N-methyl-
• MFCD06208295
• N-Methyl-?-alanine
• b-Alanine,N-methyl-
• N-methyl beta-alanine
• ss-Methylaminopropionsaure
• N-Methyl- beta -alanine
• 3-methylaminopropanoic acid
• 3-methylaminopropionic acid
• 3-(methylamino)propanoicacid
• SCHEMBL21400
• 3-(methylamino)-propanoic acid
• CHEMBL4868765
• DTXSID10181298
• CHEBI:138669
• N-Methyl-beta-aminopropionic Acid
• VDIPNVCWMXZNFY-UHFFFAOYSA-N
• AKOS005174207
• 1,3,5-Benzenetricarboxaldehydetrioxime
• AM84855
• AS-31137
• SY005345
• 3-(methylamino)propionic acid, AldrichCPR
• CS-0112815
• FT-0671435
• EN300-56255
• AB01005449-01
• A854510
• J-016548
• 0RJ

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9516	95.16%
Caco-2	+	0.6580	65.80%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5885	58.85%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9520	95.20%
P-glycoprotein inhibitior	-	0.9754	97.54%
P-glycoprotein substrate	-	0.9535	95.35%
CYP3A4 substrate	-	0.7325	73.25%
CYP2C9 substrate	+	0.6180	61.80%
CYP2D6 substrate	-	0.7188	71.88%
CYP3A4 inhibition	-	0.9832	98.32%
CYP2C9 inhibition	-	0.9467	94.67%
CYP2C19 inhibition	-	0.9726	97.26%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	-	0.8425	84.25%
CYP2C8 inhibition	-	0.9925	99.25%
CYP inhibitory promiscuity	-	0.9943	99.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6820	68.20%
Carcinogenicity (trinary)	Non-required	0.7638	76.38%
Eye corrosion	-	0.6170	61.70%
Eye irritation	+	0.9609	96.09%
Skin irritation	-	0.6575	65.75%
Skin corrosion	-	0.5878	58.78%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8539	85.39%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8653	86.53%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.8905	89.05%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5988	59.88%
Acute Oral Toxicity (c)	III	0.6830	68.30%
Estrogen receptor binding	-	0.9210	92.10%
Androgen receptor binding	-	0.9321	93.21%
Thyroid receptor binding	-	0.9071	90.71%
Glucocorticoid receptor binding	-	0.9307	93.07%
Aromatase binding	-	0.9309	93.09%
PPAR gamma	-	0.8970	89.70%
Honey bee toxicity	-	0.9763	97.63%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.9719	97.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.30%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.08%	90.17%
CHEMBL2581	P07339	Cathepsin D	88.16%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.82%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.35%	94.33%

Plants that contains it

• Armeria maritima

Cross-Links

• PubChem: 75891
• LOTUS: LTS0179818
• wikiData: Q72487340