4-Methylhexyl 2-methylbutanoate

Details

• Internal ID: 04cbe7d2-ff07-4c2c-b982-362aaa6c898c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 4-methylhexyl 2-methylbutanoate
• SMILES (Canonical): CCC(C)CCCOC(=O)C(C)CC
• SMILES (Isomeric): CCC(C)CCCOC(=O)C(C)CC
• InChI: InChI=1S/C12H24O2/c1-5-10(3)8-7-9-14-12(13)11(4)6-2/h10-11H,5-9H2,1-4H3
• InChI Key: JIRUNGNWQRCSRR-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: 4.10
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• JIRUNGNWQRCSRR-UHFFFAOYSA-N
• Butanoic 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	+	0.8901	89.01%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5769	57.69%
OATP2B1 inhibitior	-	0.8384	83.84%
OATP1B1 inhibitior	+	0.9296	92.96%
OATP1B3 inhibitior	+	0.9211	92.11%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7255	72.55%
P-glycoprotein inhibitior	-	0.9553	95.53%
P-glycoprotein substrate	-	0.9134	91.34%
CYP3A4 substrate	-	0.5924	59.24%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9452	94.52%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9236	92.36%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.5826	58.26%
CYP2C8 inhibition	-	0.9670	96.70%
CYP inhibitory promiscuity	-	0.8455	84.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.6434	64.34%
Eye corrosion	+	0.9710	97.10%
Eye irritation	+	0.8779	87.79%
Skin irritation	-	0.7057	70.57%
Skin corrosion	-	0.9939	99.39%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7155	71.55%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.5819	58.19%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.4896	48.96%
Acute Oral Toxicity (c)	III	0.9006	90.06%
Estrogen receptor binding	-	0.9020	90.20%
Androgen receptor binding	-	0.5911	59.11%
Thyroid receptor binding	-	0.7875	78.75%
Glucocorticoid receptor binding	-	0.7589	75.89%
Aromatase binding	-	0.8167	81.67%
PPAR gamma	-	0.7904	79.04%
Honey bee toxicity	-	0.9742	97.42%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9437	94.37%

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	96.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	93.16%	87.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.88%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.26%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.45%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.41%	100.00%
CHEMBL202	P00374	Dihydrofolate reductase	83.98%	89.92%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.03%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.72%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.62%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.31%	96.47%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 86043729
• NPASS: NPC301031