3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-, methyl ester

Details

• Internal ID: 6b4a31bc-1354-40b9-a7db-6d0840dabd50
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters
• IUPAC Name: methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate
• SMILES (Canonical): CC1=C(CC(CC1)C(=O)OC)C
• SMILES (Isomeric): CC1=C(CC(CC1)C(=O)OC)C
• InChI: InChI=1S/C10H16O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h9H,4-6H2,1-3H3
• InChI Key: MLXHWXTWIQUFRX-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-, methyl ester
• 128352-69-2
• 5688-48-2
• SCHEMBL15768178
• DTXSID90341378
• 3,4-DIMETHYL-CYCLOHEX-3-ENECARBOXYLIC ACID METHYL ESTER
• AKOS006291361
• methyl 3,4-dimethylcyclohex-3-enecarboxylate
• Methyl 3,4-dimethyl-3-cyclohexene-1-carboxylate #
• 3,4-Dimethyl-3-cyclohexene-1-carboxylic acid methyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.9193	91.93%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5427	54.27%
OATP2B1 inhibitior	-	0.8283	82.83%
OATP1B1 inhibitior	+	0.9630	96.30%
OATP1B3 inhibitior	+	0.8833	88.33%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9302	93.02%
P-glycoprotein inhibitior	-	0.9786	97.86%
P-glycoprotein substrate	-	0.9391	93.91%
CYP3A4 substrate	-	0.5493	54.93%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.9411	94.11%
CYP2C9 inhibition	-	0.9287	92.87%
CYP2C19 inhibition	-	0.8404	84.04%
CYP2D6 inhibition	-	0.9564	95.64%
CYP1A2 inhibition	-	0.8215	82.15%
CYP2C8 inhibition	-	0.9362	93.62%
CYP inhibitory promiscuity	-	0.7773	77.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6848	68.48%
Carcinogenicity (trinary)	Non-required	0.6139	61.39%
Eye corrosion	-	0.8790	87.90%
Eye irritation	+	0.8545	85.45%
Skin irritation	+	0.5846	58.46%
Skin corrosion	-	0.9967	99.67%
Ames mutagenesis	-	0.7828	78.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6176	61.76%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	+	0.5498	54.98%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.6868	68.68%
Acute Oral Toxicity (c)	III	0.7653	76.53%
Estrogen receptor binding	-	0.9045	90.45%
Androgen receptor binding	-	0.5362	53.62%
Thyroid receptor binding	-	0.8178	81.78%
Glucocorticoid receptor binding	-	0.8909	89.09%
Aromatase binding	-	0.8427	84.27%
PPAR gamma	-	0.8827	88.27%
Honey bee toxicity	-	0.9513	95.13%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9953	99.53%

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	93.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.99%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.62%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.58%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.74%	95.56%

Plants that contains it

• Chrysanthemum indicum

Cross-Links

• PubChem: 572667
• NPASS: NPC157503