[2-Chloro-2-(3,3-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)ethyl] acetate

Details

• Internal ID: 5810842b-0e89-40a9-b05e-4a279026046d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [2-chloro-2-(3,3-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)ethyl] acetate
• SMILES (Canonical): CC(=O)OCC(C1=CC(C=CC1=O)(C)C)Cl
• SMILES (Isomeric): CC(=O)OCC(C1=CC(C=CC1=O)(C)C)Cl
• InChI: InChI=1S/C12H15ClO3/c1-8(14)16-7-10(13)9-6-12(2,3)5-4-11(9)15/h4-6,10H,7H2,1-3H3
• InChI Key: JBJWKAWHSIQLQT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅ClO₃
• Molecular Weight: 242.70 g/mol
• Exact Mass: 242.0709720 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9975	99.75%
Caco-2	+	0.6471	64.71%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8928	89.28%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5963	59.63%
P-glycoprotein inhibitior	-	0.9127	91.27%
P-glycoprotein substrate	-	0.8771	87.71%
CYP3A4 substrate	+	0.5242	52.42%
CYP2C9 substrate	-	0.8095	80.95%
CYP2D6 substrate	-	0.8976	89.76%
CYP3A4 inhibition	-	0.9201	92.01%
CYP2C9 inhibition	-	0.8234	82.34%
CYP2C19 inhibition	+	0.5285	52.85%
CYP2D6 inhibition	-	0.8738	87.38%
CYP1A2 inhibition	-	0.5697	56.97%
CYP2C8 inhibition	-	0.9553	95.53%
CYP inhibitory promiscuity	-	0.6767	67.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5750	57.50%
Carcinogenicity (trinary)	Non-required	0.5525	55.25%
Eye corrosion	-	0.9349	93.49%
Eye irritation	-	0.5574	55.74%
Skin irritation	-	0.5765	57.65%
Skin corrosion	-	0.8682	86.82%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4909	49.09%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	+	0.7477	74.77%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.7812	78.12%
Acute Oral Toxicity (c)	III	0.5063	50.63%
Estrogen receptor binding	-	0.5997	59.97%
Androgen receptor binding	-	0.8301	83.01%
Thyroid receptor binding	-	0.7660	76.60%
Glucocorticoid receptor binding	-	0.7168	71.68%
Aromatase binding	-	0.7606	76.06%
PPAR gamma	-	0.6837	68.37%
Honey bee toxicity	-	0.8850	88.50%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.15%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.91%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.37%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.16%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	82.19%	89.63%
CHEMBL4208	P20618	Proteasome component C5	82.03%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.08%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13985281
• LOTUS: LTS0171842
• wikiData: Q105124387