[4-methoxy-2-[(2S,3S)-3-methyloxiran-2-yl]phenyl] (2R)-2-methylbutanoate

Details

• Internal ID: 47232278-36b7-4347-8445-b8177679a966
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [4-methoxy-2-[(2S,3S)-3-methyloxiran-2-yl]phenyl] (2R)-2-methylbutanoate
• InChI: InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3/t9-,10+,14-/m1/s1
• InChI Key: VXWVNVFBEJTTKA-ISTVAULSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 4
• 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	+	0.9897	98.97%
Caco-2	+	0.8900	89.00%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7752	77.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8833	88.33%
OATP1B3 inhibitior	+	0.9609	96.09%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6756	67.56%
P-glycoprotein inhibitior	-	0.8015	80.15%
P-glycoprotein substrate	-	0.8358	83.58%
CYP3A4 substrate	-	0.5120	51.20%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.8169	81.69%
CYP3A4 inhibition	-	0.8917	89.17%
CYP2C9 inhibition	-	0.7122	71.22%
CYP2C19 inhibition	+	0.6242	62.42%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	-	0.5499	54.99%
CYP2C8 inhibition	-	0.6571	65.71%
CYP inhibitory promiscuity	+	0.6105	61.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7524	75.24%
Carcinogenicity (trinary)	Non-required	0.5641	56.41%
Eye corrosion	-	0.9215	92.15%
Eye irritation	-	0.8161	81.61%
Skin irritation	-	0.8237	82.37%
Skin corrosion	-	0.9769	97.69%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7732	77.32%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	-	0.5145	51.45%
skin sensitisation	-	0.7903	79.03%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7765	77.65%
Acute Oral Toxicity (c)	III	0.4348	43.48%
Estrogen receptor binding	+	0.6712	67.12%
Androgen receptor binding	+	0.5533	55.33%
Thyroid receptor binding	-	0.5677	56.77%
Glucocorticoid receptor binding	-	0.7146	71.46%
Aromatase binding	+	0.6143	61.43%
PPAR gamma	-	0.6618	66.18%
Honey bee toxicity	-	0.8724	87.24%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9710	97.10%

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	98.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.27%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.02%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.68%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.48%	99.17%
CHEMBL4208	P20618	Proteasome component C5	90.21%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.07%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	87.01%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.65%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.06%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.23%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.06%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.90%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.86%	90.71%
CHEMBL2535	P11166	Glucose transporter	80.77%	98.75%

Plants that contains it

• Pimpinella anisum

Cross-Links

• PubChem: 162948609
• LOTUS: LTS0139884
• wikiData: Q105298803