2-Azaniumyl-4-methylpentanoate

Details

• Internal ID: 58749d0a-d41e-4621-affd-d6c76165fec0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
• IUPAC Name: 2-azaniumyl-4-methylpentanoate
• SMILES (Canonical): CC(C)CC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CC(C)CC(C(=O)[O-])[NH3+]
• InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
• InChI Key: ROHFNLRQFUQHCH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₂
• Molecular Weight: 131.17 g/mol
• Exact Mass: 131.094628657 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -1.61
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	-	0.9372	93.72%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6444	64.44%
OATP2B1 inhibitior	-	0.8277	82.77%
OATP1B1 inhibitior	+	0.9371	93.71%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9238	92.38%
P-glycoprotein inhibitior	-	0.9792	97.92%
P-glycoprotein substrate	-	0.9124	91.24%
CYP3A4 substrate	-	0.7052	70.52%
CYP2C9 substrate	+	0.6211	62.11%
CYP2D6 substrate	-	0.8433	84.33%
CYP3A4 inhibition	-	0.9885	98.85%
CYP2C9 inhibition	-	0.9563	95.63%
CYP2C19 inhibition	-	0.9485	94.85%
CYP2D6 inhibition	-	0.8722	87.22%
CYP1A2 inhibition	-	0.8566	85.66%
CYP2C8 inhibition	-	0.9926	99.26%
CYP inhibitory promiscuity	-	0.9687	96.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.6935	69.35%
Eye corrosion	+	0.5725	57.25%
Eye irritation	-	0.5276	52.76%
Skin irritation	+	0.5730	57.30%
Skin corrosion	+	0.7895	78.95%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8642	86.42%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.9379	93.79%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5813	58.13%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4744	47.44%
Acute Oral Toxicity (c)	III	0.6323	63.23%
Estrogen receptor binding	-	0.9094	90.94%
Androgen receptor binding	-	0.8427	84.27%
Thyroid receptor binding	-	0.8943	89.43%
Glucocorticoid receptor binding	-	0.9093	90.93%
Aromatase binding	-	0.8905	89.05%
PPAR gamma	-	0.8448	84.48%
Honey bee toxicity	-	0.9620	96.20%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.6724	67.24%

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	95.95%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.26%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.01%	93.56%
CHEMBL268	P43235	Cathepsin K	82.81%	96.85%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.88%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.37%	92.29%

Plants that contains it

• Centipeda minima
• Pogostemon cablin

Cross-Links

• PubChem: 5255803
• NPASS: NPC62045