3-Methylpentyl butyrate

Details

• Internal ID: 6ca064a4-b85b-41b3-8b78-2d5b6f7cc6d6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 3-methylpentyl butanoate
• SMILES (Canonical): CCCC(=O)OCCC(C)CC
• SMILES (Isomeric): CCCC(=O)OCCC(C)CC
• InChI: InChI=1S/C10H20O2/c1-4-6-10(11)12-8-7-9(3)5-2/h9H,4-8H2,1-3H3
• InChI Key: GZWUADMYQBNKGP-UHFFFAOYSA-N
• Popularity: 1 reference 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): 2.77
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 3-methylpentyl butanoate
• 84254-83-1
• EINECS 282-528-3
• 3-methyl pentyl butyrate
• WVY3Z4DBK3
• Butanoic acid 3-methylpentyl ester
• DTXSID501004511
• butanoic acid, 3-methylpentyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.9290	92.90%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5769	57.69%
OATP2B1 inhibitior	-	0.8370	83.70%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9211	92.11%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8546	85.46%
P-glycoprotein inhibitior	-	0.9819	98.19%
P-glycoprotein substrate	-	0.9090	90.90%
CYP3A4 substrate	-	0.5864	58.64%
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	-	0.9688	96.88%
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	+	0.9327	93.27%
Skin irritation	-	0.7057	70.57%
Skin corrosion	-	0.9939	99.39%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7227	72.27%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.5819	58.19%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.5758	57.58%
Acute Oral Toxicity (c)	III	0.9006	90.06%
Estrogen receptor binding	-	0.9382	93.82%
Androgen receptor binding	-	0.9127	91.27%
Thyroid receptor binding	-	0.7826	78.26%
Glucocorticoid receptor binding	-	0.8315	83.15%
Aromatase binding	-	0.9161	91.61%
PPAR gamma	-	0.9020	90.20%
Honey bee toxicity	-	0.9550	95.50%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
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	95.67%	96.09%
CHEMBL202	P00374	Dihydrofolate reductase	91.94%	89.92%
CHEMBL221	P23219	Cyclooxygenase-1	90.73%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.74%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.69%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.87%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.19%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.50%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	84.91%	93.31%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.10%	97.29%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.59%	82.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.22%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.12%	96.47%

Plants that contains it

• Humulus lupulus

Cross-Links

• PubChem: 3019776
• NPASS: NPC53032