[2-Hydroxy-2-(4-methylphenyl)propyl] 3-phenylpropanoate

Details

• Internal ID: 6abe3d0a-0c02-40e4-af95-25f5fc33277e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Toluenes
• IUPAC Name: [2-hydroxy-2-(4-methylphenyl)propyl] 3-phenylpropanoate
• InChI: InChI=1S/C19H22O3/c1-15-8-11-17(12-9-15)19(2,21)14-22-18(20)13-10-16-6-4-3-5-7-16/h3-9,11-12,21H,10,13-14H2,1-2H3
• InChI Key: GMQISLUQWTWFEE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₃
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.8636	86.36%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8836	88.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8689	86.89%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9070	90.70%
P-glycoprotein inhibitior	-	0.7167	71.67%
P-glycoprotein substrate	-	0.8861	88.61%
CYP3A4 substrate	+	0.5242	52.42%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8391	83.91%
CYP3A4 inhibition	-	0.8420	84.20%
CYP2C9 inhibition	-	0.5703	57.03%
CYP2C19 inhibition	-	0.7535	75.35%
CYP2D6 inhibition	-	0.9042	90.42%
CYP1A2 inhibition	-	0.8382	83.82%
CYP2C8 inhibition	+	0.5914	59.14%
CYP inhibitory promiscuity	-	0.8132	81.32%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6610	66.10%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.4793	47.93%
Skin irritation	-	0.8871	88.71%
Skin corrosion	-	0.9820	98.20%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3649	36.49%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.7526	75.26%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6861	68.61%
Acute Oral Toxicity (c)	III	0.5662	56.62%
Estrogen receptor binding	+	0.7612	76.12%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5247	52.47%
Glucocorticoid receptor binding	-	0.5175	51.75%
Aromatase binding	-	0.6166	61.66%
PPAR gamma	-	0.5658	56.58%
Honey bee toxicity	-	0.9061	90.61%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9728	97.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.36%	94.62%
CHEMBL2039	P27338	Monoamine oxidase B	96.72%	92.51%
CHEMBL2581	P07339	Cathepsin D	96.61%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.56%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.73%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.67%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.83%	99.17%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	82.64%	92.17%
CHEMBL5028	O14672	ADAM10	82.07%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.38%	97.25%

Plants that contains it

• Haplopappus remyanus

Cross-Links

• PubChem: 15109629
• LOTUS: LTS0264683
• wikiData: Q105012075