4-Methylpentyl 8-methylnonanoate

Details

• Internal ID: aec865f2-525c-4377-9eea-7b0357e83f42
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 4-methylpentyl 8-methylnonanoate
• SMILES (Canonical): CC(C)CCCCCCC(=O)OCCCC(C)C
• SMILES (Isomeric): CC(C)CCCCCCC(=O)OCCCC(C)C
• InChI: InChI=1S/C16H32O2/c1-14(2)10-7-5-6-8-12-16(17)18-13-9-11-15(3)4/h14-15H,5-13H2,1-4H3
• InChI Key: DZMWJKCEEYZSQX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₂O₂
• Molecular Weight: 256.42 g/mol
• Exact Mass: 256.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.96
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• DZMWJKCEEYZSQX-UHFFFAOYSA-N
• Nonanoic acid, 8-methyl-, 4-methylpentyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.8801	88.01%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7214	72.14%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.9655	96.55%
OATP1B3 inhibitior	+	0.9098	90.98%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5438	54.38%
P-glycoprotein inhibitior	-	0.8793	87.93%
P-glycoprotein substrate	-	0.9119	91.19%
CYP3A4 substrate	-	0.5495	54.95%
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	-	0.9732	97.32%
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	+	0.8418	84.18%
Skin irritation	-	0.5845	58.45%
Skin corrosion	-	0.9970	99.70%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6786	67.86%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5967	59.67%
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	-	0.5626	56.26%
Acute Oral Toxicity (c)	III	0.8634	86.34%
Estrogen receptor binding	-	0.8274	82.74%
Androgen receptor binding	-	0.8869	88.69%
Thyroid receptor binding	-	0.5426	54.26%
Glucocorticoid receptor binding	-	0.6127	61.27%
Aromatase binding	-	0.6480	64.80%
PPAR gamma	-	0.6196	61.96%
Honey bee toxicity	-	0.9635	96.35%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
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	96.75%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.81%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.20%	97.29%
CHEMBL2581	P07339	Cathepsin D	90.17%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	86.22%	87.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.44%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.18%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.79%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	82.91%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	81.97%	97.79%
CHEMBL202	P00374	Dihydrofolate reductase	81.86%	89.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.56%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.39%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.16%	93.56%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 91691679
• NPASS: NPC251554