1-[2-hydroxy-4-[(2S)-2-hydroxypropoxy]phenyl]ethanone

Details

• Internal ID: 091fea11-9bc9-4d1e-bcf4-d4f48979011b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[2-hydroxy-4-[(2S)-2-hydroxypropoxy]phenyl]ethanone
• InChI: InChI=1S/C11H14O4/c1-7(12)6-15-9-3-4-10(8(2)13)11(14)5-9/h3-5,7,12,14H,6H2,1-2H3/t7-/m0/s1
• InChI Key: CDWQIZZNRUUWLN-ZETCQYMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.7631	76.31%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9008	90.08%
OATP2B1 inhibitior	-	0.8658	86.58%
OATP1B1 inhibitior	+	0.9587	95.87%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8434	84.34%
P-glycoprotein inhibitior	-	0.9791	97.91%
P-glycoprotein substrate	-	0.9146	91.46%
CYP3A4 substrate	-	0.6057	60.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7935	79.35%
CYP3A4 inhibition	-	0.8893	88.93%
CYP2C9 inhibition	-	0.9104	91.04%
CYP2C19 inhibition	-	0.7817	78.17%
CYP2D6 inhibition	-	0.8529	85.29%
CYP1A2 inhibition	+	0.6650	66.50%
CYP2C8 inhibition	-	0.8675	86.75%
CYP inhibitory promiscuity	-	0.8731	87.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7208	72.08%
Eye corrosion	-	0.9451	94.51%
Eye irritation	-	0.5098	50.98%
Skin irritation	-	0.7173	71.73%
Skin corrosion	-	0.9645	96.45%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7743	77.43%
Micronuclear	-	0.6335	63.35%
Hepatotoxicity	-	0.5803	58.03%
skin sensitisation	+	0.7121	71.21%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6261	62.61%
Acute Oral Toxicity (c)	III	0.7544	75.44%
Estrogen receptor binding	-	0.6265	62.65%
Androgen receptor binding	-	0.6521	65.21%
Thyroid receptor binding	-	0.6319	63.19%
Glucocorticoid receptor binding	-	0.6923	69.23%
Aromatase binding	-	0.6658	66.58%
PPAR gamma	+	0.5733	57.33%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8950	89.50%
Fish aquatic toxicity	+	0.8642	86.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.10%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.90%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.86%	99.17%
CHEMBL4208	P20618	Proteasome component C5	93.55%	90.00%
CHEMBL2535	P11166	Glucose transporter	91.64%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	90.79%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.30%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.43%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.47%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.10%	86.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.01%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.78%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.44%	93.10%

Plants that contains it

• Chromolaena arnottiana

Cross-Links

• PubChem: 40541596
• LOTUS: LTS0126013
• wikiData: Q104955274