2-[6-[2-(4-Aminophenyl)-2-oxoethyl]-3,5-dimethyloxan-2-yl]propanoic acid

Details

• Internal ID: 1f04a6c8-72b2-492d-b811-5b1c0e85682e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-[6-[2-(4-aminophenyl)-2-oxoethyl]-3,5-dimethyloxan-2-yl]propanoic acid
• InChI: InChI=1S/C18H25NO4/c1-10-8-11(2)17(12(3)18(21)22)23-16(10)9-15(20)13-4-6-14(19)7-5-13/h4-7,10-12,16-17H,8-9,19H2,1-3H3,(H,21,22)
• InChI Key: DUCJBKUWKFIECZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₅NO₄
• Molecular Weight: 319.40 g/mol
• Exact Mass: 319.17835828 g/mol
• Topological Polar Surface Area (TPSA): 89.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8155	81.55%
Caco-2	+	0.8350	83.50%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4370	43.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9137	91.37%
P-glycoprotein inhibitior	-	0.7161	71.61%
P-glycoprotein substrate	-	0.7222	72.22%
CYP3A4 substrate	-	0.5939	59.39%
CYP2C9 substrate	+	0.5826	58.26%
CYP2D6 substrate	-	0.8006	80.06%
CYP3A4 inhibition	+	0.5426	54.26%
CYP2C9 inhibition	-	0.7957	79.57%
CYP2C19 inhibition	-	0.7667	76.67%
CYP2D6 inhibition	-	0.8534	85.34%
CYP1A2 inhibition	-	0.8081	80.81%
CYP2C8 inhibition	-	0.9002	90.02%
CYP inhibitory promiscuity	-	0.8461	84.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5018	50.18%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9628	96.28%
Skin irritation	-	0.8338	83.38%
Skin corrosion	-	0.9620	96.20%
Ames mutagenesis	-	0.6674	66.74%
Human Ether-a-go-go-Related Gene inhibition	-	0.6593	65.93%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5815	58.15%
skin sensitisation	-	0.9145	91.45%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7572	75.72%
Acute Oral Toxicity (c)	III	0.6514	65.14%
Estrogen receptor binding	+	0.5295	52.95%
Androgen receptor binding	+	0.6915	69.15%
Thyroid receptor binding	-	0.6063	60.63%
Glucocorticoid receptor binding	-	0.5724	57.24%
Aromatase binding	-	0.5254	52.54%
PPAR gamma	-	0.6847	68.47%
Honey bee toxicity	-	0.9524	95.24%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9422	94.22%

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	96.80%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.54%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.75%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.18%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.83%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.62%	90.24%
CHEMBL4208	P20618	Proteasome component C5	87.97%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.66%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.71%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	82.24%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.14%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75290627
• LOTUS: LTS0116841
• wikiData: Q103818712