Monoisobutyl adipate

Details

• Internal ID: 9a1090c4-8d6f-4a68-b329-ac5398aad60f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 6-(2-methylpropoxy)-6-oxohexanoic acid
• SMILES (Canonical): CC(C)COC(=O)CCCCC(=O)O
• SMILES (Isomeric): CC(C)COC(=O)CCCCC(=O)O
• InChI: InChI=1S/C10H18O4/c1-8(2)7-14-10(13)6-4-3-5-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
• InChI Key: DWAXWYZOQYHMPN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₄
• Molecular Weight: 202.25 g/mol
• Exact Mass: 202.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• Z6GDZ6PG4C
• Monoisobutyl hydrogen adipate
• Adipic acid, monoisobutyl ester
• UNII-Z6GDZ6PG4C
• Hexanedioic acid, 1-(2-methylpropyl) ester
• Hexanedioic acid, mono(2-methylpropyl) ester
• 20166-56-7
• SCHEMBL409033
• Q27295066

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9335	93.35%
Caco-2	+	0.6328	63.28%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9160	91.60%
OATP2B1 inhibitior	-	0.8370	83.70%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8609	86.09%
P-glycoprotein inhibitior	-	0.9559	95.59%
P-glycoprotein substrate	-	0.9520	95.20%
CYP3A4 substrate	-	0.6323	63.23%
CYP2C9 substrate	+	0.6464	64.64%
CYP2D6 substrate	-	0.8955	89.55%
CYP3A4 inhibition	-	0.9258	92.58%
CYP2C9 inhibition	-	0.8812	88.12%
CYP2C19 inhibition	-	0.9481	94.81%
CYP2D6 inhibition	-	0.9597	95.97%
CYP1A2 inhibition	-	0.9120	91.20%
CYP2C8 inhibition	-	0.9881	98.81%
CYP inhibitory promiscuity	-	0.9719	97.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.7002	70.02%
Eye corrosion	+	0.6595	65.95%
Eye irritation	+	0.8504	85.04%
Skin irritation	-	0.8609	86.09%
Skin corrosion	-	0.9793	97.93%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7277	72.77%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.6597	65.97%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.8456	84.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.7507	75.07%
Acute Oral Toxicity (c)	III	0.4801	48.01%
Estrogen receptor binding	-	0.9407	94.07%
Androgen receptor binding	-	0.9286	92.86%
Thyroid receptor binding	-	0.8126	81.26%
Glucocorticoid receptor binding	-	0.9345	93.45%
Aromatase binding	-	0.8858	88.58%
PPAR gamma	-	0.7691	76.91%
Honey bee toxicity	-	0.9709	97.09%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7955	79.55%
Fish aquatic toxicity	+	0.9277	92.77%

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	96.56%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.55%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.00%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.65%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.64%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	81.00%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.49%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.18%	93.56%

Plants that contains it

• Glycyrrhiza glabra
• Viscum album

Cross-Links

• PubChem: 11252666
• LOTUS: LTS0094749
• wikiData: Q105196471