[(3S)-1-(furan-3-yl)-4-methylpentan-3-yl] acetate

Details

• Internal ID: e24fd0d7-197f-4111-b6d3-b0142fbd636d
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: [(3S)-1-(furan-3-yl)-4-methylpentan-3-yl] acetate
• SMILES (Canonical): CC(C)C(CCC1=COC=C1)OC(=O)C
• SMILES (Isomeric): CC(C)[C@H](CCC1=COC=C1)OC(=O)C
• InChI: InChI=1S/C12H18O3/c1-9(2)12(15-10(3)13)5-4-11-6-7-14-8-11/h6-9,12H,4-5H2,1-3H3/t12-/m0/s1
• InChI Key: TWTAEVQXEMVQFO-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.8021	80.21%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7435	74.35%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.8562	85.62%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6997	69.97%
P-glycoprotein inhibitior	-	0.8856	88.56%
P-glycoprotein substrate	-	0.8052	80.52%
CYP3A4 substrate	-	0.5320	53.20%
CYP2C9 substrate	-	0.7778	77.78%
CYP2D6 substrate	-	0.8442	84.42%
CYP3A4 inhibition	-	0.9150	91.50%
CYP2C9 inhibition	-	0.7258	72.58%
CYP2C19 inhibition	-	0.6972	69.72%
CYP2D6 inhibition	-	0.9251	92.51%
CYP1A2 inhibition	-	0.6993	69.93%
CYP2C8 inhibition	-	0.9561	95.61%
CYP inhibitory promiscuity	-	0.6984	69.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5639	56.39%
Eye corrosion	-	0.6353	63.53%
Eye irritation	-	0.7706	77.06%
Skin irritation	-	0.6376	63.76%
Skin corrosion	-	0.9419	94.19%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6657	66.57%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6121	61.21%
skin sensitisation	-	0.6271	62.71%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5748	57.48%
Acute Oral Toxicity (c)	III	0.7791	77.91%
Estrogen receptor binding	-	0.6873	68.73%
Androgen receptor binding	-	0.7121	71.21%
Thyroid receptor binding	-	0.7612	76.12%
Glucocorticoid receptor binding	-	0.6662	66.62%
Aromatase binding	-	0.6372	63.72%
PPAR gamma	-	0.7514	75.14%
Honey bee toxicity	-	0.9024	90.24%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.6909	69.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.97%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.75%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.03%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.88%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.11%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.63%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.14%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.52%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.12%	90.71%

Plants that contains it

• Kippistia suaedifolia

Cross-Links

• PubChem: 163048723
• LOTUS: LTS0136496
• wikiData: Q105266081