2-Hexanol butanoate

Details

• Internal ID: 787d45a4-2fc1-4011-8149-69a8fd47f250
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: hexan-2-yl butanoate
• SMILES (Canonical): CCCCC(C)OC(=O)CCC
• SMILES (Isomeric): CCCCC(C)OC(=O)CCC
• InChI: InChI=1S/C10H20O2/c1-4-6-8-9(3)12-10(11)7-5-2/h9H,4-8H2,1-3H3
• InChI Key: LRUMZDICEGQZIB-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26 g/mol
• Exact Mass: 172.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• hexan-2-yl butanoate
• 6963-52-6
• 2-hexyl butanoate
• 1-Methylpentyl butanoate
• SCHEMBL10900230
• LRUMZDICEGQZIB-UHFFFAOYSA-N
• DTXSID901313263
• NSC53791
• NSC-53791
• N,N-Dimethyl-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.9142	91.42%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4904	49.04%
OATP2B1 inhibitior	-	0.8417	84.17%
OATP1B1 inhibitior	+	0.9301	93.01%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8634	86.34%
P-glycoprotein inhibitior	-	0.9709	97.09%
P-glycoprotein substrate	-	0.8381	83.81%
CYP3A4 substrate	-	0.6205	62.05%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9613	96.13%
CYP2C9 inhibition	-	0.9146	91.46%
CYP2C19 inhibition	-	0.9123	91.23%
CYP2D6 inhibition	-	0.9442	94.42%
CYP1A2 inhibition	-	0.5628	56.28%
CYP2C8 inhibition	-	0.9688	96.88%
CYP inhibitory promiscuity	-	0.8729	87.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.6579	65.79%
Eye corrosion	+	0.9680	96.80%
Eye irritation	+	0.9496	94.96%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8171	81.71%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5926	59.26%
skin sensitisation	+	0.7365	73.65%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5941	59.41%
Acute Oral Toxicity (c)	III	0.8904	89.04%
Estrogen receptor binding	-	0.9434	94.34%
Androgen receptor binding	-	0.8516	85.16%
Thyroid receptor binding	-	0.8080	80.80%
Glucocorticoid receptor binding	-	0.9227	92.27%
Aromatase binding	-	0.9017	90.17%
PPAR gamma	-	0.8684	86.84%
Honey bee toxicity	-	0.9718	97.18%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7651	76.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.46%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.88%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.65%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.89%	93.56%
CHEMBL1907	P15144	Aminopeptidase N	90.10%	93.31%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.78%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.92%	85.94%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.70%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.09%	82.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.57%	94.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.95%	91.81%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.64%	97.21%

Plants that contains it

• Musa × paradisiaca

Cross-Links

• PubChem: 243670
• LOTUS: LTS0009879
• wikiData: Q105156333