4-Methylpentyl 4-methylpentanoate

Details

• Internal ID: 89ba9b4a-2e23-45ce-a6b6-ee2e187a3a29
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 4-methylpentyl 4-methylpentanoate
• SMILES (Canonical): CC(C)CCCOC(=O)CCC(C)C
• SMILES (Isomeric): CC(C)CCCOC(=O)CCC(C)C
• InChI: InChI=1S/C12H24O2/c1-10(2)6-5-9-14-12(13)8-7-11(3)4/h10-11H,5-9H2,1-4H3
• InChI Key: BQOKYGYERMXUDU-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• Isohexyl isocaproate
• 4-Methylpentyl 4-methylvalerate
• 35852-42-7
• CI3RHY3QTP
• Fema No. 4749
• Pentanoic acid, 4-methyl-, 4-methylpentyl ester
• 4-Methylpentanoic acid, 4-methylpentyl ester
• Isohexyl-isocaproat
• starbld0006169
• UNII-CI3RHY3QTP
• SCHEMBL7591037
• BQOKYGYERMXUDU-UHFFFAOYSA-N
• DTXSID201346138
• 4-Methylpentanoic acid isohexyl ester
• 4-Methylpentyl 4-methylvalerate, >=95%
• Q63392175

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.7626	76.26%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7214	72.14%
OATP2B1 inhibitior	-	0.8408	84.08%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9098	90.98%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7224	72.24%
P-glycoprotein inhibitior	-	0.9339	93.39%
P-glycoprotein substrate	-	0.9299	92.99%
CYP3A4 substrate	-	0.5632	56.32%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9718	97.18%
CYP2C9 inhibition	-	0.9159	91.59%
CYP2C19 inhibition	-	0.9390	93.90%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.7580	75.80%
CYP2C8 inhibition	-	0.9828	98.28%
CYP inhibitory promiscuity	-	0.9233	92.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6208	62.08%
Eye corrosion	+	0.9775	97.75%
Eye irritation	+	0.8508	85.08%
Skin irritation	-	0.5845	58.45%
Skin corrosion	-	0.9970	99.70%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8462	84.62%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.7943	79.43%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.4680	46.80%
Acute Oral Toxicity (c)	III	0.8634	86.34%
Estrogen receptor binding	-	0.9294	92.94%
Androgen receptor binding	-	0.8876	88.76%
Thyroid receptor binding	-	0.8113	81.13%
Glucocorticoid receptor binding	-	0.8942	89.42%
Aromatase binding	-	0.7821	78.21%
PPAR gamma	-	0.8021	80.21%
Honey bee toxicity	-	0.9509	95.09%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9343	93.43%

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	96.10%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.41%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.17%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.15%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.75%	96.47%
CHEMBL202	P00374	Dihydrofolate reductase	85.39%	89.92%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.06%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.05%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.13%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.72%	93.56%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 88168807
• NPASS: NPC256717