1-[3-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl]ethanone

Details

• Internal ID: 1f5384c2-9996-4306-9c20-2e78f7f681a5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[3-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl]ethanone
• InChI: InChI=1S/C14H20O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-6,8-9,13,16H,7H2,1-4H3/t13-/m0/s1
• InChI Key: LKMLLBCTPPDIRT-ZDUSSCGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.8630	86.30%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9228	92.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9544	95.44%
OATP1B3 inhibitior	+	0.9668	96.68%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8127	81.27%
P-glycoprotein inhibitior	-	0.9080	90.80%
P-glycoprotein substrate	+	0.5179	51.79%
CYP3A4 substrate	-	0.5642	56.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6817	68.17%
CYP3A4 inhibition	-	0.9332	93.32%
CYP2C9 inhibition	-	0.9591	95.91%
CYP2C19 inhibition	-	0.5962	59.62%
CYP2D6 inhibition	-	0.8148	81.48%
CYP1A2 inhibition	+	0.6015	60.15%
CYP2C8 inhibition	-	0.5923	59.23%
CYP inhibitory promiscuity	-	0.8896	88.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6946	69.46%
Carcinogenicity (trinary)	Non-required	0.6789	67.89%
Eye corrosion	-	0.7704	77.04%
Eye irritation	-	0.6080	60.80%
Skin irritation	-	0.6665	66.65%
Skin corrosion	-	0.9545	95.45%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4104	41.04%
Micronuclear	-	0.7608	76.08%
Hepatotoxicity	-	0.6200	62.00%
skin sensitisation	+	0.4937	49.37%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.7561	75.61%
Acute Oral Toxicity (c)	III	0.7765	77.65%
Estrogen receptor binding	-	0.5450	54.50%
Androgen receptor binding	-	0.7683	76.83%
Thyroid receptor binding	-	0.5284	52.84%
Glucocorticoid receptor binding	-	0.7756	77.56%
Aromatase binding	-	0.7023	70.23%
PPAR gamma	-	0.7897	78.97%
Honey bee toxicity	-	0.9360	93.60%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8152	81.52%
Fish aquatic toxicity	+	0.8518	85.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1255126	O15151	Protein Mdm4	96.87%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.36%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.28%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.09%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.09%	99.17%
CHEMBL2535	P11166	Glucose transporter	88.05%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	87.61%	93.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.47%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.06%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.91%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.81%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.09%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.70%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.29%	89.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.79%	95.89%

Plants that contains it

• Mikania minima

Cross-Links

• PubChem: 162864965
• LOTUS: LTS0169719
• wikiData: Q105153131