4-Methylhexyl 3-methylbutanoate

Details

• Internal ID: d88be275-3574-4069-9ff7-2ae609f24ba3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 4-methylhexyl 3-methylbutanoate
• SMILES (Canonical): CCC(C)CCCOC(=O)CC(C)C
• SMILES (Isomeric): CCC(C)CCCOC(=O)CC(C)C
• InChI: InChI=1S/C12H24O2/c1-5-11(4)7-6-8-14-12(13)9-10(2)3/h10-11H,5-9H2,1-4H3
• InChI Key: KQLITBHOONUXEL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• KQLITBHOONUXEL-UHFFFAOYSA-N
• Butanoic acid, 3-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	+	0.9224	92.24%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6287	62.87%
OATP2B1 inhibitior	-	0.8458	84.58%
OATP1B1 inhibitior	+	0.9220	92.20%
OATP1B3 inhibitior	+	0.9225	92.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8245	82.45%
P-glycoprotein inhibitior	-	0.9577	95.77%
P-glycoprotein substrate	-	0.8745	87.45%
CYP3A4 substrate	-	0.5522	55.22%
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	-	0.9417	94.17%
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	+	0.9011	90.11%
Skin irritation	-	0.7793	77.93%
Skin corrosion	-	0.9949	99.49%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7069	70.69%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.7240	72.40%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5532	55.32%
Acute Oral Toxicity (c)	III	0.8938	89.38%
Estrogen receptor binding	-	0.9006	90.06%
Androgen receptor binding	-	0.7939	79.39%
Thyroid receptor binding	-	0.7848	78.48%
Glucocorticoid receptor binding	-	0.7000	70.00%
Aromatase binding	-	0.7658	76.58%
PPAR gamma	-	0.8338	83.38%
Honey bee toxicity	-	0.9762	97.62%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
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	96.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.00%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.91%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.72%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.53%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.95%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.56%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.47%	90.71%
CHEMBL2885	P07451	Carbonic anhydrase III	83.23%	87.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.68%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.78%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.68%	96.95%
CHEMBL202	P00374	Dihydrofolate reductase	80.62%	89.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.41%	96.00%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 91695409
• NPASS: NPC59158