1-Methyl-2-(8-oxononyl)quinolin-4-one

Details

• Internal ID: 47291c67-d882-4912-bfe5-6965fbf34c1f
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: 1-methyl-2-(8-oxononyl)quinolin-4-one
• InChI: InChI=1S/C19H25NO2/c1-15(21)10-6-4-3-5-7-11-16-14-19(22)17-12-8-9-13-18(17)20(16)2/h8-9,12-14H,3-7,10-11H2,1-2H3
• InChI Key: DYKNXAYNNOPVDL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅NO₂
• Molecular Weight: 299.40 g/mol
• Exact Mass: 299.188529040 g/mol
• Topological Polar Surface Area (TPSA): 37.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	+	0.7803	78.03%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7871	78.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.5875	58.75%
P-glycoprotein inhibitior	-	0.5154	51.54%
P-glycoprotein substrate	-	0.5778	57.78%
CYP3A4 substrate	+	0.5753	57.53%
CYP2C9 substrate	-	0.5558	55.58%
CYP2D6 substrate	-	0.8554	85.54%
CYP3A4 inhibition	-	0.6887	68.87%
CYP2C9 inhibition	-	0.8225	82.25%
CYP2C19 inhibition	-	0.6699	66.99%
CYP2D6 inhibition	-	0.6472	64.72%
CYP1A2 inhibition	+	0.7313	73.13%
CYP2C8 inhibition	-	0.8691	86.91%
CYP inhibitory promiscuity	-	0.5570	55.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6397	63.97%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.8857	88.57%
Skin irritation	-	0.7859	78.59%
Skin corrosion	-	0.9023	90.23%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8404	84.04%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6784	67.84%
skin sensitisation	-	0.8797	87.97%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7614	76.14%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6375	63.75%
Acute Oral Toxicity (c)	III	0.7829	78.29%
Estrogen receptor binding	-	0.4939	49.39%
Androgen receptor binding	+	0.5518	55.18%
Thyroid receptor binding	+	0.6704	67.04%
Glucocorticoid receptor binding	-	0.7009	70.09%
Aromatase binding	-	0.5112	51.12%
PPAR gamma	+	0.5307	53.07%
Honey bee toxicity	-	0.9717	97.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8281	82.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.19%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.03%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.51%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	89.87%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.99%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.91%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.60%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	85.85%	94.73%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.09%	82.69%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	83.57%	100.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.52%	96.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.61%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.82%	85.14%

Plants that contains it

• Ruta montana

Cross-Links

• PubChem: 101020993
• LOTUS: LTS0125111
• wikiData: Q104888810