Methyl cyclohex-2-ene-1-carboxylate

Details

• Internal ID: 69e24a09-2da8-4bbe-aefc-2ecf10ba389c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters
• IUPAC Name: methyl cyclohex-2-ene-1-carboxylate
• SMILES (Canonical): COC(=O)C1CCCC=C1
• SMILES (Isomeric): COC(=O)C1CCCC=C1
• InChI: InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3
• InChI Key: LKVHTVRTQUBZDN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₂
• Molecular Weight: 140.18 g/mol
• Exact Mass: 140.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 25662-37-7
• 2-Cyclohexene-1-carboxylic acid, methyl ester
• methyl cyclohex-2-enecarboxylate
• starbld0039942
• methyl tetrahydrobenzoate
• SCHEMBL823220
• DTXSID40451592
• LKVHTVRTQUBZDN-UHFFFAOYSA-N
• Methyl 2-cyclohexene-1-carboxylate
• EN300-6237205

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.5380	53.80%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Plasma membrane	0.4787	47.87%
OATP2B1 inhibitior	-	0.8451	84.51%
OATP1B1 inhibitior	+	0.9636	96.36%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9540	95.40%
P-glycoprotein inhibitior	-	0.9884	98.84%
P-glycoprotein substrate	-	0.9467	94.67%
CYP3A4 substrate	-	0.5725	57.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8497	84.97%
CYP3A4 inhibition	-	0.9840	98.40%
CYP2C9 inhibition	-	0.9564	95.64%
CYP2C19 inhibition	-	0.9407	94.07%
CYP2D6 inhibition	-	0.9744	97.44%
CYP1A2 inhibition	-	0.7939	79.39%
CYP2C8 inhibition	-	0.9522	95.22%
CYP inhibitory promiscuity	-	0.9001	90.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5767	57.67%
Carcinogenicity (trinary)	Non-required	0.6289	62.89%
Eye corrosion	+	0.9403	94.03%
Eye irritation	+	0.9831	98.31%
Skin irritation	+	0.7008	70.08%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6275	62.75%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	+	0.7648	76.48%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6662	66.62%
Acute Oral Toxicity (c)	III	0.8734	87.34%
Estrogen receptor binding	-	0.9382	93.82%
Androgen receptor binding	-	0.8341	83.41%
Thyroid receptor binding	-	0.8973	89.73%
Glucocorticoid receptor binding	-	0.7783	77.83%
Aromatase binding	-	0.8546	85.46%
PPAR gamma	-	0.8851	88.51%
Honey bee toxicity	-	0.9269	92.69%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8235	82.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.64%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.23%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	84.50%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.41%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.86%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.49%	97.09%
CHEMBL4208	P20618	Proteasome component C5	81.35%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.32%	93.03%
CHEMBL5255	O00206	Toll-like receptor 4	80.72%	92.50%
CHEMBL230	P35354	Cyclooxygenase-2	80.16%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11007985
• LOTUS: LTS0231321
• wikiData: Q82271679