[2-Hydroxy-2-(4-methylphenyl)propyl] acetate

Details

• Internal ID: fc5dd34e-628a-4a7c-a9ea-8ed8cecd1184
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Toluenes
• IUPAC Name: [2-hydroxy-2-(4-methylphenyl)propyl] acetate
• InChI: InChI=1S/C12H16O3/c1-9-4-6-11(7-5-9)12(3,14)8-15-10(2)13/h4-7,14H,8H2,1-3H3
• InChI Key: QRGXNNLNKJPFIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.9165	91.65%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8761	87.61%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9506	95.06%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5356	53.56%
P-glycoprotein inhibitior	-	0.9604	96.04%
P-glycoprotein substrate	-	0.9668	96.68%
CYP3A4 substrate	-	0.5795	57.95%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8567	85.67%
CYP3A4 inhibition	-	0.8686	86.86%
CYP2C9 inhibition	-	0.8322	83.22%
CYP2C19 inhibition	-	0.9210	92.10%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	-	0.7663	76.63%
CYP2C8 inhibition	-	0.8663	86.63%
CYP inhibitory promiscuity	-	0.9286	92.86%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6817	68.17%
Carcinogenicity (trinary)	Non-required	0.7020	70.20%
Eye corrosion	-	0.9313	93.13%
Eye irritation	+	0.8795	87.95%
Skin irritation	-	0.6353	63.53%
Skin corrosion	-	0.9522	95.22%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8635	86.35%
Micronuclear	-	0.8567	85.67%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.7585	75.85%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.7089	70.89%
Acute Oral Toxicity (c)	III	0.5833	58.33%
Estrogen receptor binding	+	0.5398	53.98%
Androgen receptor binding	-	0.5832	58.32%
Thyroid receptor binding	-	0.8176	81.76%
Glucocorticoid receptor binding	-	0.7808	78.08%
Aromatase binding	-	0.5655	56.55%
PPAR gamma	-	0.7819	78.19%
Honey bee toxicity	-	0.9672	96.72%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8257	82.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.97%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.74%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.44%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.35%	90.93%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.61%	93.65%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.73%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.44%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.53%	86.33%

Plants that contains it

• Haplopappus remyanus

Cross-Links

• PubChem: 10330684
• LOTUS: LTS0148474
• wikiData: Q105226305