2-[(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethyl acetate

Details

• Internal ID: 01d10646-b7f7-4fe6-9d36-ab480faa0691
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 2-[(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethyl acetate
• SMILES (Canonical): CC(=C)C1CCC1(C)CCOC(=O)C
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@@]1(C)CCOC(=O)C
• InChI: InChI=1S/C12H20O2/c1-9(2)11-5-6-12(11,4)7-8-14-10(3)13/h11H,1,5-8H2,2-4H3/t11-,12-/m0/s1
• InChI Key: HOTBFDJPUVYSFO-RYUDHWBXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.7881	78.81%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6364	63.64%
OATP2B1 inhibitior	-	0.8435	84.35%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.7946	79.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9098	90.98%
P-glycoprotein inhibitior	-	0.9569	95.69%
P-glycoprotein substrate	-	0.9061	90.61%
CYP3A4 substrate	+	0.5804	58.04%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.7308	73.08%
CYP2C9 inhibition	-	0.8558	85.58%
CYP2C19 inhibition	-	0.7568	75.68%
CYP2D6 inhibition	-	0.9219	92.19%
CYP1A2 inhibition	-	0.6826	68.26%
CYP2C8 inhibition	-	0.8921	89.21%
CYP inhibitory promiscuity	-	0.8171	81.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6728	67.28%
Carcinogenicity (trinary)	Warning	0.4902	49.02%
Eye corrosion	-	0.8138	81.38%
Eye irritation	+	0.9108	91.08%
Skin irritation	+	0.5508	55.08%
Skin corrosion	-	0.9915	99.15%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5928	59.28%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5548	55.48%
skin sensitisation	+	0.4942	49.42%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6754	67.54%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.7071	70.71%
Acute Oral Toxicity (c)	III	0.8451	84.51%
Estrogen receptor binding	-	0.8182	81.82%
Androgen receptor binding	-	0.6992	69.92%
Thyroid receptor binding	-	0.6426	64.26%
Glucocorticoid receptor binding	-	0.7028	70.28%
Aromatase binding	-	0.8204	82.04%
PPAR gamma	-	0.7087	70.87%
Honey bee toxicity	-	0.8717	87.17%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9948	99.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.27%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.05%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.82%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.74%	97.09%
CHEMBL240	Q12809	HERG	86.71%	89.76%
CHEMBL340	P08684	Cytochrome P450 3A4	85.24%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.53%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.15%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.06%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.94%	93.04%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.49%	94.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.18%	82.69%

Plants that contains it

• Seriphidium fragrans

Cross-Links

• PubChem: 66556493
• LOTUS: LTS0084177
• wikiData: Q105031520