3-Methylbutyl 4-methylpentanoate

Details

• Internal ID: b7badfbd-a9c8-4102-827c-0e16282cf891
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 3-methylbutyl 4-methylpentanoate
• SMILES (Canonical): CC(C)CCC(=O)OCCC(C)C
• SMILES (Isomeric): CC(C)CCC(=O)OCCC(C)C
• InChI: InChI=1S/C11H22O2/c1-9(2)5-6-11(12)13-8-7-10(3)4/h9-10H,5-8H2,1-4H3
• InChI Key: XGGPQUVMPUGUIC-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: 3.40
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 3-methylbutyl 4-methylpentanoate
• isopentyl 4-methylpentanoate
• 3-Methybutyl isocaproate
• Pentanoic acid, 4-methyl, 3-methylbutyl ester
• Pentanoic acid, 4-methyl-, 3-methylbutyl ester
• SCHEMBL4292777
• DTXSID40336234
• XGGPQUVMPUGUIC-UHFFFAOYSA-N
• Q63395826
• N-[4-(4-Phenyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-yl]acetamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.8027	80.27%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7380	73.80%
OATP2B1 inhibitior	-	0.8432	84.32%
OATP1B1 inhibitior	+	0.9330	93.30%
OATP1B3 inhibitior	+	0.9232	92.32%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8859	88.59%
P-glycoprotein inhibitior	-	0.9542	95.42%
P-glycoprotein substrate	-	0.9582	95.82%
CYP3A4 substrate	-	0.6000	60.00%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9792	97.92%
CYP2C9 inhibition	-	0.9109	91.09%
CYP2C19 inhibition	-	0.9281	92.81%
CYP2D6 inhibition	-	0.9597	95.97%
CYP1A2 inhibition	-	0.7461	74.61%
CYP2C8 inhibition	-	0.9882	98.82%
CYP inhibitory promiscuity	-	0.9210	92.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.6108	61.08%
Eye corrosion	+	0.9857	98.57%
Eye irritation	+	0.9526	95.26%
Skin irritation	-	0.5762	57.62%
Skin corrosion	-	0.9905	99.05%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7414	74.14%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.7788	77.88%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5238	52.38%
Acute Oral Toxicity (c)	III	0.9013	90.13%
Estrogen receptor binding	-	0.8840	88.40%
Androgen receptor binding	-	0.9031	90.31%
Thyroid receptor binding	-	0.8161	81.61%
Glucocorticoid receptor binding	-	0.8601	86.01%
Aromatase binding	-	0.9133	91.33%
PPAR gamma	-	0.9078	90.78%
Honey bee toxicity	-	0.9199	91.99%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9246	92.46%

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	96.04%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.79%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	85.83%	83.82%
CHEMBL2581	P07339	Cathepsin D	85.08%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.74%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.61%	100.00%
CHEMBL202	P00374	Dihydrofolate reductase	82.53%	89.92%
CHEMBL221	P23219	Cyclooxygenase-1	81.53%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.35%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.35%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.65%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	80.50%	93.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.23%	90.71%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 530283
• NPASS: NPC102722