2-[Hydroxy(2-methylbutanoyl)amino]-3-methylpentanamide

Details

• Internal ID: b70cbaf4-1d25-4743-9d62-5c56ddbc4a44
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
• IUPAC Name: 2-[hydroxy(2-methylbutanoyl)amino]-3-methylpentanamide
• SMILES (Canonical): CCC(C)C(C(=O)N)N(C(=O)C(C)CC)O
• SMILES (Isomeric): CCC(C)C(C(=O)N)N(C(=O)C(C)CC)O
• InChI: InChI=1S/C11H22N2O3/c1-5-7(3)9(10(12)14)13(16)11(15)8(4)6-2/h7-9,16H,5-6H2,1-4H3,(H2,12,14)
• InChI Key: NKEXCFKOKFWDAA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂N₂O₃
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.16304257 g/mol
• Topological Polar Surface Area (TPSA): 83.60 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6134	61.34%
Caco-2	-	0.5627	56.27%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5680	56.80%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.9127	91.27%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8845	88.45%
P-glycoprotein inhibitior	-	0.9030	90.30%
P-glycoprotein substrate	-	0.8084	80.84%
CYP3A4 substrate	-	0.6701	67.01%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.6939	69.39%
CYP2C9 inhibition	-	0.8581	85.81%
CYP2C19 inhibition	-	0.8064	80.64%
CYP2D6 inhibition	-	0.8886	88.86%
CYP1A2 inhibition	-	0.8496	84.96%
CYP2C8 inhibition	-	0.9840	98.40%
CYP inhibitory promiscuity	-	0.9581	95.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5023	50.23%
Carcinogenicity (trinary)	Non-required	0.4792	47.92%
Eye corrosion	-	0.9673	96.73%
Eye irritation	-	0.7435	74.35%
Skin irritation	-	0.7099	70.99%
Skin corrosion	-	0.9281	92.81%
Ames mutagenesis	-	0.6228	62.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6039	60.39%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8418	84.18%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7741	77.41%
Acute Oral Toxicity (c)	III	0.6179	61.79%
Estrogen receptor binding	-	0.4768	47.68%
Androgen receptor binding	-	0.7023	70.23%
Thyroid receptor binding	+	0.5848	58.48%
Glucocorticoid receptor binding	-	0.7138	71.38%
Aromatase binding	-	0.6894	68.94%
PPAR gamma	-	0.8707	87.07%
Honey bee toxicity	-	0.9612	96.12%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.7147	71.47%

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	98.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.08%	98.95%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	89.40%	97.88%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.72%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	85.74%	87.45%
CHEMBL4208	P20618	Proteasome component C5	85.57%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.39%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.01%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.95%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163076400
• LOTUS: LTS0224728
• wikiData: Q104172585