Allyl isobutyrate

Details

• Internal ID: d7aed353-df03-43d0-9671-5453d89c4f4a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: prop-2-enyl 2-methylpropanoate
• InChI: InChI=1S/C7H12O2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3
• InChI Key: QNBDJTKBKITRJI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O₂
• Molecular Weight: 128.17 g/mol
• Exact Mass: 128.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 15727-77-2
• prop-2-enyl 2-methylpropanoate
• Propanoic acid, 2-methyl-, 2-propenyl ester
• Isobutyric acid allyl ester
• EINECS 239-821-6
• 7KM4S9K38D
• AI3-21626
• DTXSID90166240
• PROPANOIC ACID, 2-METHYL-, 2-PROPEN-1-YL ESTER
• RefChem:554871
• DTXCID2088731
• 239-821-6
• prop-2-en-1-yl 2-methylpropanoate
• Isobutyric acid, allyl ester
• allylisobutyrate
• Allylisobutyrat
• Allyl 2-methylpropanoate #
• UNII-7KM4S9K38D
• SCHEMBL536216
• SCHEMBL4678968
• SCHEMBL7226559
• SCHEMBL16561254
• QAA72777
• AKOS006243242
• DB-253733
• NS00025115
• EN300-343188
• Q63399004

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	-	0.6906	69.06%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6844	68.44%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9378	93.78%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9082	90.82%
P-glycoprotein inhibitior	-	0.9852	98.52%
P-glycoprotein substrate	-	0.9884	98.84%
CYP3A4 substrate	-	0.6931	69.31%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.8882	88.82%
CYP3A4 inhibition	-	0.9280	92.80%
CYP2C9 inhibition	-	0.9346	93.46%
CYP2C19 inhibition	-	0.9242	92.42%
CYP2D6 inhibition	-	0.9591	95.91%
CYP1A2 inhibition	-	0.8183	81.83%
CYP2C8 inhibition	-	0.9683	96.83%
CYP inhibitory promiscuity	-	0.8339	83.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6157	61.57%
Carcinogenicity (trinary)	Non-required	0.5705	57.05%
Eye corrosion	+	0.9823	98.23%
Eye irritation	+	0.9839	98.39%
Skin irritation	+	0.9167	91.67%
Skin corrosion	-	0.8818	88.18%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7679	76.79%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.9096	90.96%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.7515	75.15%
Acute Oral Toxicity (c)	IV	0.4331	43.31%
Estrogen receptor binding	-	0.9368	93.68%
Androgen receptor binding	-	0.7858	78.58%
Thyroid receptor binding	-	0.8655	86.55%
Glucocorticoid receptor binding	-	0.8703	87.03%
Aromatase binding	-	0.8035	80.35%
PPAR gamma	-	0.8932	89.32%
Honey bee toxicity	-	0.8701	87.01%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.9124	91.24%

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	91.75%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.59%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.72%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.67%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.55%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	81.51%	87.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.39%	100.00%

Plants that contains it

• Leibnitzia anandria

Cross-Links

• PubChem: 85071
• NPASS: NPC177928