2-Methylhexanoate

Details

• Internal ID: 48a5b8e0-c7a7-4065-adbb-2e988f71efdd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 2-methylhexanoate
• SMILES (Canonical): CCCCC(C)C(=O)[O-]
• SMILES (Isomeric): CCCCC(C)C(=O)[O-]
• InChI: InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1
• InChI Key: CVKMFSAVYPAZTQ-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃O₂-
• Molecular Weight: 129.18 g/mol
• Exact Mass: 129.091554653 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 0.56
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 2-methylhexanoate
• BDBM50340063

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	+	0.6414	64.14%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4784	47.84%
OATP2B1 inhibitior	-	0.8292	82.92%
OATP1B1 inhibitior	+	0.9451	94.51%
OATP1B3 inhibitior	+	0.9103	91.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9537	95.37%
P-glycoprotein inhibitior	-	0.9881	98.81%
P-glycoprotein substrate	-	0.9216	92.16%
CYP3A4 substrate	-	0.7117	71.17%
CYP2C9 substrate	+	0.6453	64.53%
CYP2D6 substrate	-	0.8931	89.31%
CYP3A4 inhibition	-	0.9887	98.87%
CYP2C9 inhibition	-	0.9265	92.65%
CYP2C19 inhibition	-	0.9492	94.92%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.6370	63.70%
CYP2C8 inhibition	-	0.9910	99.10%
CYP inhibitory promiscuity	-	0.9471	94.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5000	50.00%
Carcinogenicity (trinary)	Non-required	0.6793	67.93%
Eye corrosion	+	0.9897	98.97%
Eye irritation	+	0.9730	97.30%
Skin irritation	+	0.8274	82.74%
Skin corrosion	+	0.6217	62.17%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7055	70.55%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6051	60.51%
skin sensitisation	+	0.6017	60.17%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7278	72.78%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.6024	60.24%
Acute Oral Toxicity (c)	III	0.8093	80.93%
Estrogen receptor binding	-	0.9441	94.41%
Androgen receptor binding	-	0.7717	77.17%
Thyroid receptor binding	-	0.8817	88.17%
Glucocorticoid receptor binding	-	0.9419	94.19%
Aromatase binding	-	0.9252	92.52%
PPAR gamma	-	0.8754	87.54%
Honey bee toxicity	-	0.9906	99.06%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8487	84.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.16%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.07%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.48%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.24%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.12%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.09%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.97%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.15%	96.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.29%	85.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.11%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	82.86%	93.31%

Plants that contains it

• Arnebia euchroma
• Arnebia guttata
• Lithospermum erythrorhizon

Cross-Links

• PubChem: 22173957
• NPASS: NPC252841