(R)-2-Aminobutanoate

Details

• Internal ID: fbb96af2-625f-4110-99ff-636ba27f7773
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids
• IUPAC Name: (2R)-2-azaniumylbutanoate
• SMILES (Canonical): CCC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CC[C@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
• InChI Key: QWCKQJZIFLGMSD-GSVOUGTGSA-N
• Popularity: 34 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): 67.80 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.24
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• (R)-2-Aminobutanoate
• D-alpha-amino-N-butyrate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	-	0.8307	83.07%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5989	59.89%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9142	91.42%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9026	90.26%
P-glycoprotein inhibitior	-	0.9888	98.88%
P-glycoprotein substrate	-	0.9653	96.53%
CYP3A4 substrate	-	0.7586	75.86%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.8406	84.06%
CYP3A4 inhibition	-	0.9790	97.90%
CYP2C9 inhibition	-	0.9577	95.77%
CYP2C19 inhibition	-	0.9545	95.45%
CYP2D6 inhibition	-	0.9169	91.69%
CYP1A2 inhibition	-	0.7876	78.76%
CYP2C8 inhibition	-	0.9917	99.17%
CYP inhibitory promiscuity	-	0.9563	95.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.6670	66.70%
Eye corrosion	+	0.6257	62.57%
Eye irritation	+	0.7720	77.20%
Skin irritation	+	0.6744	67.44%
Skin corrosion	+	0.8522	85.22%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8279	82.79%
Micronuclear	-	0.5026	50.26%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.9464	94.64%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6124	61.24%
Acute Oral Toxicity (c)	III	0.7363	73.63%
Estrogen receptor binding	-	0.9320	93.20%
Androgen receptor binding	-	0.9054	90.54%
Thyroid receptor binding	-	0.9283	92.83%
Glucocorticoid receptor binding	-	0.9299	92.99%
Aromatase binding	-	0.9196	91.96%
PPAR gamma	-	0.9088	90.88%
Honey bee toxicity	-	0.9616	96.16%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.8569	85.69%

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	94.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.17%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.19%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.36%	100.00%

Plants that contains it

• Silybum marianum

Cross-Links

• PubChem: 6971251
• NPASS: NPC168375