(3R)-3-azaniumylbutanoate

Details

• Internal ID: 67259d53-60c1-4486-a79b-1acd928cdb42
• 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: (3R)-3-azaniumylbutanoate
• SMILES (Canonical): CC(CC(=O)[O-])[NH3+]
• SMILES (Isomeric): C[C@H](CC(=O)[O-])[NH3+]
• InChI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
• InChI Key: OQEBBZSWEGYTPG-GSVOUGTGSA-N
• Popularity: 1 reference 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: -2.40
• Atomic LogP (AlogP): -2.24
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.5174	51.74%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4982	49.82%
OATP2B1 inhibitior	-	0.8658	86.58%
OATP1B1 inhibitior	+	0.9286	92.86%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9467	94.67%
P-glycoprotein inhibitior	-	0.9843	98.43%
P-glycoprotein substrate	-	0.9720	97.20%
CYP3A4 substrate	-	0.7452	74.52%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8395	83.95%
CYP3A4 inhibition	-	0.9831	98.31%
CYP2C9 inhibition	-	0.9565	95.65%
CYP2C19 inhibition	-	0.9721	97.21%
CYP2D6 inhibition	-	0.9337	93.37%
CYP1A2 inhibition	-	0.8308	83.08%
CYP2C8 inhibition	-	0.9970	99.70%
CYP inhibitory promiscuity	-	0.9824	98.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.6578	65.78%
Eye corrosion	+	0.6256	62.56%
Eye irritation	+	0.8735	87.35%
Skin irritation	+	0.5555	55.55%
Skin corrosion	+	0.7367	73.67%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8335	83.35%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.9526	95.26%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6506	65.06%
Acute Oral Toxicity (c)	III	0.7787	77.87%
Estrogen receptor binding	-	0.9603	96.03%
Androgen receptor binding	-	0.9100	91.00%
Thyroid receptor binding	-	0.9085	90.85%
Glucocorticoid receptor binding	-	0.9189	91.89%
Aromatase binding	-	0.9149	91.49%
PPAR gamma	-	0.9096	90.96%
Honey bee toxicity	-	0.9382	93.82%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.8556	85.56%

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	94.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.58%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.83%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.27%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.22%	96.95%

Plants that contains it

• Pinellia ternata

Cross-Links

• PubChem: 6994717
• NPASS: NPC210672