Isobutyl 8-methylnonanoate

Details

• Internal ID: 3a94cf59-7387-4c2a-bf18-814a6015a66d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 2-methylpropyl 8-methylnonanoate
• SMILES (Canonical): CC(C)CCCCCCC(=O)OCC(C)C
• SMILES (Isomeric): CC(C)CCCCCCC(=O)OCC(C)C
• InChI: InChI=1S/C14H28O2/c1-12(2)9-7-5-6-8-10-14(15)16-11-13(3)4/h12-13H,5-11H2,1-4H3
• InChI Key: DTJLMFONYDSQIM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₈O₂
• Molecular Weight: 228.37 g/mol
• Exact Mass: 228.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• 2-Methylpropyl 8-methylnonanoate
• DTJLMFONYDSQIM-UHFFFAOYSA-N
• Nonanoic acid, 8-methyl-, 2-methylpropyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.8538	85.38%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7214	72.14%
OATP2B1 inhibitior	-	0.8397	83.97%
OATP1B1 inhibitior	+	0.9640	96.40%
OATP1B3 inhibitior	+	0.9098	90.98%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8051	80.51%
P-glycoprotein inhibitior	-	0.8753	87.53%
P-glycoprotein substrate	-	0.9034	90.34%
CYP3A4 substrate	-	0.5567	55.67%
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	-	0.9865	98.65%
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	+	0.8599	85.99%
Skin irritation	-	0.5845	58.45%
Skin corrosion	-	0.9970	99.70%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6972	69.72%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6066	60.66%
skin sensitisation	+	0.7943	79.43%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.6774	67.74%
Acute Oral Toxicity (c)	III	0.8634	86.34%
Estrogen receptor binding	-	0.7523	75.23%
Androgen receptor binding	-	0.9176	91.76%
Thyroid receptor binding	-	0.6937	69.37%
Glucocorticoid receptor binding	-	0.7224	72.24%
Aromatase binding	-	0.7833	78.33%
PPAR gamma	-	0.6323	63.23%
Honey bee toxicity	-	0.9588	95.88%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5276	52.76%
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	96.03%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.80%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.53%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.95%	97.29%
CHEMBL299	P17252	Protein kinase C alpha	87.04%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.97%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.99%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.79%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	82.68%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.38%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.29%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.19%	94.45%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 91692812
• NPASS: NPC130088