(1R)-1-hydroxy-1-(2-hydroxy-4-methylphenyl)propan-2-one

Details

• Internal ID: d9672d35-f3e2-457d-ad0d-d69d4f50c3ac
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: (1R)-1-hydroxy-1-(2-hydroxy-4-methylphenyl)propan-2-one
• InChI: InChI=1S/C10H12O3/c1-6-3-4-8(9(12)5-6)10(13)7(2)11/h3-5,10,12-13H,1-2H3/t10-/m0/s1
• InChI Key: FOHLVJQDZBALFM-JTQLQIEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.7955	79.55%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8499	84.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9514	95.14%
OATP1B3 inhibitior	+	0.9715	97.15%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8831	88.31%
P-glycoprotein inhibitior	-	0.9780	97.80%
P-glycoprotein substrate	-	0.9669	96.69%
CYP3A4 substrate	-	0.6698	66.98%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.7165	71.65%
CYP3A4 inhibition	-	0.7245	72.45%
CYP2C9 inhibition	-	0.6837	68.37%
CYP2C19 inhibition	-	0.7237	72.37%
CYP2D6 inhibition	-	0.9158	91.58%
CYP1A2 inhibition	-	0.5173	51.73%
CYP2C8 inhibition	-	0.9487	94.87%
CYP inhibitory promiscuity	-	0.6639	66.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7934	79.34%
Carcinogenicity (trinary)	Non-required	0.7458	74.58%
Eye corrosion	+	0.8795	87.95%
Eye irritation	+	0.9514	95.14%
Skin irritation	+	0.8800	88.00%
Skin corrosion	+	0.7030	70.30%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7912	79.12%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.9261	92.61%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.7150	71.50%
Acute Oral Toxicity (c)	III	0.9228	92.28%
Estrogen receptor binding	-	0.7515	75.15%
Androgen receptor binding	-	0.7687	76.87%
Thyroid receptor binding	-	0.6788	67.88%
Glucocorticoid receptor binding	-	0.7584	75.84%
Aromatase binding	-	0.7978	79.78%
PPAR gamma	-	0.5708	57.08%
Honey bee toxicity	-	0.9609	96.09%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.8527	85.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.01%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.44%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.84%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.73%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.91%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.15%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.53%	97.21%

Plants that contains it

• Eupatorium fortunei

Cross-Links

• PubChem: 162884905
• LOTUS: LTS0172478
• wikiData: Q104998757