Methyl 4-methylhexanoate

Details

• Internal ID: 2f127b84-da03-4fae-ba8b-1169aa2e3a7c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl 4-methylhexanoate
• SMILES (Canonical): CCC(C)CCC(=O)OC
• SMILES (Isomeric): CCC(C)CCC(=O)OC
• InChI: InChI=1S/C8H16O2/c1-4-7(2)5-6-8(9)10-3/h7H,4-6H2,1-3H3
• InChI Key: OTOLBWRSIUFKOJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₂
• Molecular Weight: 144.21 g/mol
• Exact Mass: 144.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 2177-82-4
• DTXSID90334184
• RefChem:1089475
• DTXCID00285274
• SCHEMBL3685300
• SCHEMBL7673052
• SCHEMBL11330005
• OTOLBWRSIUFKOJ-UHFFFAOYSA-N
• Hexanoic acid,4-methyl-,methyl ester
• AKOS006280247
• Hexanoic acid, 4-methyl-, methyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.9122	91.22%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4455	44.55%
OATP2B1 inhibitior	-	0.8406	84.06%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.9134	91.34%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8495	84.95%
P-glycoprotein inhibitior	-	0.9805	98.05%
P-glycoprotein substrate	-	0.9221	92.21%
CYP3A4 substrate	-	0.6610	66.10%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9783	97.83%
CYP2C9 inhibition	-	0.9172	91.72%
CYP2C19 inhibition	-	0.9346	93.46%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.6379	63.79%
CYP2C8 inhibition	-	0.9881	98.81%
CYP inhibitory promiscuity	-	0.9061	90.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.6642	66.42%
Eye corrosion	+	0.9595	95.95%
Eye irritation	+	0.9201	92.01%
Skin irritation	+	0.5678	56.78%
Skin corrosion	-	0.9798	97.98%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6144	61.44%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5565	55.65%
skin sensitisation	+	0.6343	63.43%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5559	55.59%
Acute Oral Toxicity (c)	III	0.9425	94.25%
Estrogen receptor binding	-	0.9633	96.33%
Androgen receptor binding	-	0.8830	88.30%
Thyroid receptor binding	-	0.8504	85.04%
Glucocorticoid receptor binding	-	0.9432	94.32%
Aromatase binding	-	0.9452	94.52%
PPAR gamma	-	0.9019	90.19%
Honey bee toxicity	-	0.9409	94.09%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7964	79.64%

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	96.38%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.92%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.05%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.48%	85.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.89%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.44%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.78%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.37%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.33%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.14%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.06%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.32%	95.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.22%	90.71%

Plants that contains it

• Leibnitzia anandria

Cross-Links

• PubChem: 519893
• NPASS: NPC109464