Acetic acid 3alpha-methylcyclohexane-1alpha-yl ester

Details

• Internal ID: 82575652-9d41-4358-9de6-c5d98d75ea27
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(1S,3R)-3-methylcyclohexyl] acetate
• SMILES (Canonical): CC1CCCC(C1)OC(=O)C
• SMILES (Isomeric): C[C@@H]1CCC[C@@H](C1)OC(=O)C
• InChI: InChI=1S/C9H16O2/c1-7-4-3-5-9(6-7)11-8(2)10/h7,9H,3-6H2,1-2H3/t7-,9+/m1/s1
• InChI Key: POTQUGZZORQESZ-APPZFPTMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₂
• Molecular Weight: 156.22 g/mol
• Exact Mass: 156.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• acetic acid (+/-)-cis-3-methyl-cyclohexyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8906	89.06%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7496	74.96%
OATP2B1 inhibitior	-	0.8408	84.08%
OATP1B1 inhibitior	+	0.9553	95.53%
OATP1B3 inhibitior	+	0.9652	96.52%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9591	95.91%
P-glycoprotein inhibitior	-	0.9816	98.16%
P-glycoprotein substrate	-	0.9665	96.65%
CYP3A4 substrate	-	0.5515	55.15%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9532	95.32%
CYP2C9 inhibition	-	0.9460	94.60%
CYP2C19 inhibition	-	0.9164	91.64%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.7948	79.48%
CYP2C8 inhibition	-	0.9652	96.52%
CYP inhibitory promiscuity	-	0.9673	96.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6622	66.22%
Eye corrosion	+	0.8613	86.13%
Eye irritation	+	0.9328	93.28%
Skin irritation	+	0.6466	64.66%
Skin corrosion	-	0.9700	97.00%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7108	71.08%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6532	65.32%
skin sensitisation	+	0.6028	60.28%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.7899	78.99%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5726	57.26%
Acute Oral Toxicity (c)	III	0.6303	63.03%
Estrogen receptor binding	-	0.9341	93.41%
Androgen receptor binding	-	0.9000	90.00%
Thyroid receptor binding	-	0.7928	79.28%
Glucocorticoid receptor binding	-	0.7968	79.68%
Aromatase binding	-	0.8644	86.44%
PPAR gamma	-	0.9127	91.27%
Honey bee toxicity	-	0.9067	90.67%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6955	69.55%
Fish aquatic toxicity	+	0.9261	92.61%

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	95.18%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.40%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.87%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.01%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.84%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.12%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.20%	92.94%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.89%	95.27%
CHEMBL2581	P07339	Cathepsin D	81.35%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	80.68%	92.50%

Plants that contains it

• Mentha pulegium

Cross-Links

• PubChem: 89321772
• LOTUS: LTS0086368
• wikiData: Q105212653