4-Methylhexyl isobutyrate

Details

• Internal ID: dc7ad2e6-5717-49e6-92d1-9261f0861b54
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 4-methylhexyl 2-methylpropanoate
• SMILES (Canonical): CCC(C)CCCOC(=O)C(C)C
• SMILES (Isomeric): CCC(C)CCCOC(=O)C(C)C
• InChI: InChI=1S/C11H22O2/c1-5-10(4)7-6-8-13-11(12)9(2)3/h9-10H,5-8H2,1-4H3
• InChI Key: XSGWKQYSBYNOGB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O₂
• Molecular Weight: 186.29 g/mol
• Exact Mass: 186.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 4-Methylhexyl 2-methylpropanoate
• XSGWKQYSBYNOGB-UHFFFAOYSA-N
• Propanoic acid, 2-methyl-, 4-methylhexyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.8173	81.73%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6287	62.87%
OATP2B1 inhibitior	-	0.8404	84.04%
OATP1B1 inhibitior	+	0.9378	93.78%
OATP1B3 inhibitior	+	0.9225	92.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8506	85.06%
P-glycoprotein inhibitior	-	0.9677	96.77%
P-glycoprotein substrate	-	0.9256	92.56%
CYP3A4 substrate	-	0.6040	60.40%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9623	96.23%
CYP2C9 inhibition	-	0.9046	90.46%
CYP2C19 inhibition	-	0.9226	92.26%
CYP2D6 inhibition	-	0.9350	93.50%
CYP1A2 inhibition	-	0.6515	65.15%
CYP2C8 inhibition	-	0.9688	96.88%
CYP inhibitory promiscuity	-	0.8715	87.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6057	60.57%
Eye corrosion	+	0.9667	96.67%
Eye irritation	+	0.8940	89.40%
Skin irritation	-	0.7793	77.93%
Skin corrosion	-	0.9949	99.49%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6815	68.15%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.7240	72.40%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5753	57.53%
Acute Oral Toxicity (c)	III	0.8938	89.38%
Estrogen receptor binding	-	0.9149	91.49%
Androgen receptor binding	-	0.5615	56.15%
Thyroid receptor binding	-	0.7914	79.14%
Glucocorticoid receptor binding	-	0.7681	76.81%
Aromatase binding	-	0.6934	69.34%
PPAR gamma	-	0.8147	81.47%
Honey bee toxicity	-	0.9758	97.58%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9587	95.87%

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	95.81%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	92.28%	87.45%
CHEMBL2581	P07339	Cathepsin D	92.04%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.15%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.48%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.82%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.72%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.30%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.29%	96.47%
CHEMBL202	P00374	Dihydrofolate reductase	82.38%	89.92%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 91691581
• NPASS: NPC221347