(2R)-2-amino-4-azaniumylbutanoate

Details

• Internal ID: d093a79f-2ae8-4af6-a2dc-27aac9f61369
• 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-amino-4-azaniumylbutanoate
• SMILES (Canonical): C(C[NH3+])C(C(=O)[O-])N
• SMILES (Isomeric): C(C[NH3+])[C@H](C(=O)[O-])N
• InChI: InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1
• InChI Key: OGNSCSPNOLGXSM-GSVOUGTGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀N₂O₂
• Molecular Weight: 118.13 g/mol
• Exact Mass: 118.074227566 g/mol
• Topological Polar Surface Area (TPSA): 93.80 Ų
• XlogP: -4.00
• Atomic LogP (AlogP): -3.30
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9100	91.00%
Caco-2	-	0.9461	94.61%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6909	69.09%
OATP2B1 inhibitior	-	0.8438	84.38%
OATP1B1 inhibitior	+	0.9632	96.32%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9532	95.32%
P-glycoprotein inhibitior	-	0.9911	99.11%
P-glycoprotein substrate	-	0.9658	96.58%
CYP3A4 substrate	-	0.7396	73.96%
CYP2C9 substrate	-	0.6049	60.49%
CYP2D6 substrate	-	0.8276	82.76%
CYP3A4 inhibition	-	0.9281	92.81%
CYP2C9 inhibition	-	0.9389	93.89%
CYP2C19 inhibition	-	0.9433	94.33%
CYP2D6 inhibition	-	0.9535	95.35%
CYP1A2 inhibition	-	0.8818	88.18%
CYP2C8 inhibition	-	0.9894	98.94%
CYP inhibitory promiscuity	-	0.9673	96.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6771	67.71%
Eye corrosion	-	0.8429	84.29%
Eye irritation	-	0.6837	68.37%
Skin irritation	-	0.6395	63.95%
Skin corrosion	-	0.6438	64.38%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8211	82.11%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.9353	93.53%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6025	60.25%
Acute Oral Toxicity (c)	III	0.5427	54.27%
Estrogen receptor binding	-	0.9444	94.44%
Androgen receptor binding	-	0.8759	87.59%
Thyroid receptor binding	-	0.8792	87.92%
Glucocorticoid receptor binding	-	0.8471	84.71%
Aromatase binding	-	0.9250	92.50%
PPAR gamma	-	0.7829	78.29%
Honey bee toxicity	-	0.9219	92.19%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8851	88.51%
Fish aquatic toxicity	-	0.9712	97.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.58%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.93%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.72%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.09%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.68%	99.17%

Plants that contains it

• Lathyrus latifolius
• Polygonatum cyrtonema

Cross-Links

• PubChem: 52356541
• NPASS: NPC304470