[4-[(2R)-1,2-dihydroxypropan-2-yl]-3-hydroxyphenyl]methyl 2-methylpropanoate

Details

• Internal ID: c17a2007-389a-481d-a9c0-e0222db17daa
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: [4-[(2R)-1,2-dihydroxypropan-2-yl]-3-hydroxyphenyl]methyl 2-methylpropanoate
• InChI: InChI=1S/C14H20O5/c1-9(2)13(17)19-7-10-4-5-11(12(16)6-10)14(3,18)8-15/h4-6,9,15-16,18H,7-8H2,1-3H3/t14-/m0/s1
• InChI Key: YBSBFHTZOBZYCQ-AWEZNQCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.29
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8341	83.41%
Caco-2	+	0.5920	59.20%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8303	83.03%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9306	93.06%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9624	96.24%
P-glycoprotein substrate	-	0.8699	86.99%
CYP3A4 substrate	-	0.5616	56.16%
CYP2C9 substrate	+	0.5976	59.76%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.8413	84.13%
CYP2C9 inhibition	-	0.8190	81.90%
CYP2C19 inhibition	-	0.8947	89.47%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	+	0.5060	50.60%
CYP2C8 inhibition	-	0.7197	71.97%
CYP inhibitory promiscuity	-	0.9296	92.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6149	61.49%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.5985	59.85%
Skin irritation	-	0.7936	79.36%
Skin corrosion	-	0.9510	95.10%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5575	55.75%
Micronuclear	-	0.7886	78.86%
Hepatotoxicity	-	0.5426	54.26%
skin sensitisation	-	0.5628	56.28%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6468	64.68%
Acute Oral Toxicity (c)	III	0.7819	78.19%
Estrogen receptor binding	+	0.6067	60.67%
Androgen receptor binding	+	0.7238	72.38%
Thyroid receptor binding	+	0.5397	53.97%
Glucocorticoid receptor binding	-	0.5595	55.95%
Aromatase binding	+	0.6013	60.13%
PPAR gamma	-	0.5407	54.07%
Honey bee toxicity	-	0.8651	86.51%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8783	87.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.72%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.50%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.78%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.96%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	89.74%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.15%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.49%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.32%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.52%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.35%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.11%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.02%	97.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163016189
• LOTUS: LTS0113315
• wikiData: Q105346028