2-Butyl-4-methylhexanoic acid

Details

• Internal ID: 85eb05f8-689d-49a7-9f06-dcc0e70908f8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 2-butyl-4-methylhexanoic acid
• InChI: InChI=1S/C11H22O2/c1-4-6-7-10(11(12)13)8-9(3)5-2/h9-10H,4-8H2,1-3H3,(H,12,13)
• InChI Key: LUVOQVJUOOZWCS-UHFFFAOYSA-N
• Popularity: 2 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): 37.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.8343	83.43%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5161	51.61%
OATP2B1 inhibitior	-	0.8212	82.12%
OATP1B1 inhibitior	+	0.9037	90.37%
OATP1B3 inhibitior	+	0.8109	81.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9209	92.09%
P-glycoprotein inhibitior	-	0.9604	96.04%
P-glycoprotein substrate	-	0.8610	86.10%
CYP3A4 substrate	-	0.6799	67.99%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9406	94.06%
CYP2C9 inhibition	-	0.7736	77.36%
CYP2C19 inhibition	-	0.9376	93.76%
CYP2D6 inhibition	-	0.9403	94.03%
CYP1A2 inhibition	+	0.5736	57.36%
CYP2C8 inhibition	-	0.9858	98.58%
CYP inhibitory promiscuity	-	0.9171	91.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6515	65.15%
Carcinogenicity (trinary)	Non-required	0.6538	65.38%
Eye corrosion	+	0.9654	96.54%
Eye irritation	+	0.7287	72.87%
Skin irritation	-	0.7999	79.99%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5615	56.15%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7176	71.76%
skin sensitisation	+	0.9043	90.43%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6293	62.93%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5960	59.60%
Acute Oral Toxicity (c)	III	0.8318	83.18%
Estrogen receptor binding	-	0.6552	65.52%
Androgen receptor binding	-	0.5124	51.24%
Thyroid receptor binding	-	0.7313	73.13%
Glucocorticoid receptor binding	-	0.9391	93.91%
Aromatase binding	-	0.8957	89.57%
PPAR gamma	-	0.8341	83.41%
Honey bee toxicity	-	0.9910	99.10%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9757	97.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.81%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.38%	93.56%
CHEMBL1907	P15144	Aminopeptidase N	93.98%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.85%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.40%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.07%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.50%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.16%	100.00%
CHEMBL268	P43235	Cathepsin K	86.60%	96.85%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.93%	96.47%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.63%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.87%	96.95%
CHEMBL2885	P07451	Carbonic anhydrase III	83.35%	87.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.48%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.01%	85.94%
CHEMBL221	P23219	Cyclooxygenase-1	81.71%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.12%	100.00%

Plants that contains it

• Spondias mombin

Cross-Links

• PubChem: 88257832
• LOTUS: LTS0009331
• wikiData: Q105157671