methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate

Details

• Internal ID: 6edefab8-a13c-4455-8bd9-d56ac4011c54
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate
• InChI: InChI=1S/C13H14O5/c1-17-12(16)13(8-11(15)18-13)10(14)7-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3/t10-,13+/m1/s1
• InChI Key: KUKWXFRCIFDFFR-MFKMUULPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.45
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9127	91.27%
Caco-2	+	0.7293	72.93%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8013	80.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8662	86.62%
P-glycoprotein inhibitior	-	0.9262	92.62%
P-glycoprotein substrate	-	0.8979	89.79%
CYP3A4 substrate	-	0.5360	53.60%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7932	79.32%
CYP3A4 inhibition	-	0.8682	86.82%
CYP2C9 inhibition	-	0.9030	90.30%
CYP2C19 inhibition	-	0.8625	86.25%
CYP2D6 inhibition	-	0.9538	95.38%
CYP1A2 inhibition	-	0.9112	91.12%
CYP2C8 inhibition	-	0.8905	89.05%
CYP inhibitory promiscuity	-	0.9852	98.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8434	84.34%
Carcinogenicity (trinary)	Non-required	0.4596	45.96%
Eye corrosion	-	0.9441	94.41%
Eye irritation	-	0.9262	92.62%
Skin irritation	-	0.6896	68.96%
Skin corrosion	-	0.9175	91.75%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4201	42.01%
Micronuclear	-	0.5241	52.41%
Hepatotoxicity	+	0.6057	60.57%
skin sensitisation	-	0.7985	79.85%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6196	61.96%
Acute Oral Toxicity (c)	III	0.6846	68.46%
Estrogen receptor binding	-	0.5937	59.37%
Androgen receptor binding	+	0.5334	53.34%
Thyroid receptor binding	-	0.6842	68.42%
Glucocorticoid receptor binding	-	0.5461	54.61%
Aromatase binding	-	0.7642	76.42%
PPAR gamma	-	0.5540	55.40%
Honey bee toxicity	-	0.9129	91.29%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.4665	46.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.36%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.34%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.97%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.30%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.48%	94.45%
CHEMBL4208	P20618	Proteasome component C5	84.92%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.38%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.16%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.18%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163029332
• LOTUS: LTS0200010
• wikiData: Q105146201