Isopropyl 3-methyl-2-butenoate

Details

• Internal ID: 5e9a00b8-c602-47fb-b60a-e5ec913c9c48
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: propan-2-yl 3-methylbut-2-enoate
• SMILES (Canonical): CC(C)OC(=O)C=C(C)C
• SMILES (Isomeric): CC(C)OC(=O)C=C(C)C
• InChI: InChI=1S/C8H14O2/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3
• InChI Key: QQVQBUXUAZCLLZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₂
• Molecular Weight: 142.20 g/mol
• Exact Mass: 142.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• SCHEMBL1532529
• QQVQBUXUAZCLLZ-UHFFFAOYSA-N
• AKOS017265435
• LS-2872
• 3-Methyl-2-butenoic acid isopropyl ester
• 3-Methyl,2-butenoic acid, isopropyl ester
• Crotonic acid, 3-methyl-, isopropyl ester
• FT-0627497
• 2-Butenoic acid, 3-methyl, 1-methylethyl ester
• Q27260780

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.8593	85.93%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7338	73.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9533	95.33%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9352	93.52%
P-glycoprotein inhibitior	-	0.9821	98.21%
P-glycoprotein substrate	-	0.9561	95.61%
CYP3A4 substrate	-	0.6699	66.99%
CYP2C9 substrate	+	0.7980	79.80%
CYP2D6 substrate	-	0.9177	91.77%
CYP3A4 inhibition	-	0.9546	95.46%
CYP2C9 inhibition	-	0.8871	88.71%
CYP2C19 inhibition	-	0.8623	86.23%
CYP2D6 inhibition	-	0.9545	95.45%
CYP1A2 inhibition	-	0.9158	91.58%
CYP2C8 inhibition	-	0.9880	98.80%
CYP inhibitory promiscuity	-	0.6489	64.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6557	65.57%
Carcinogenicity (trinary)	Non-required	0.5631	56.31%
Eye corrosion	+	0.9361	93.61%
Eye irritation	+	0.9908	99.08%
Skin irritation	+	0.6358	63.58%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7620	76.20%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5943	59.43%
skin sensitisation	+	0.8498	84.98%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.7497	74.97%
Acute Oral Toxicity (c)	III	0.8728	87.28%
Estrogen receptor binding	-	0.9507	95.07%
Androgen receptor binding	-	0.8073	80.73%
Thyroid receptor binding	-	0.8353	83.53%
Glucocorticoid receptor binding	-	0.8578	85.78%
Aromatase binding	-	0.8925	89.25%
PPAR gamma	-	0.8947	89.47%
Honey bee toxicity	-	0.6830	68.30%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.8014	80.14%

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	89.90%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.34%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.50%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.31%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.12%	97.21%

Plants that contains it

• Artemisia capillaris

Cross-Links

• PubChem: 15613
• NPASS: NPC17697