9-(4-Methoxyquinolin-2-yl)nonan-2-one

Details

• Internal ID: 2d6c7ae5-0700-4949-ab0a-3f2122067ecd
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives
• IUPAC Name: 9-(4-methoxyquinolin-2-yl)nonan-2-one
• SMILES (Canonical): CC(=O)CCCCCCCC1=NC2=CC=CC=C2C(=C1)OC
• SMILES (Isomeric): CC(=O)CCCCCCCC1=NC2=CC=CC=C2C(=C1)OC
• InChI: InChI=1S/C19H25NO2/c1-15(21)10-6-4-3-5-7-11-16-14-19(22-2)17-12-8-9-13-18(17)20-16/h8-9,12-14H,3-7,10-11H2,1-2H3
• InChI Key: HTCHZSPYYBTSKN-UHFFFAOYSA-N
• Popularity: 1 reference 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): 39.20 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.72
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6079	60.79%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6955	69.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9507	95.07%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.8722	87.22%
P-glycoprotein inhibitior	-	0.4323	43.23%
P-glycoprotein substrate	-	0.6566	65.66%
CYP3A4 substrate	+	0.5507	55.07%
CYP2C9 substrate	-	0.7877	78.77%
CYP2D6 substrate	+	0.3466	34.66%
CYP3A4 inhibition	-	0.7198	71.98%
CYP2C9 inhibition	-	0.8602	86.02%
CYP2C19 inhibition	-	0.6904	69.04%
CYP2D6 inhibition	-	0.7811	78.11%
CYP1A2 inhibition	+	0.7295	72.95%
CYP2C8 inhibition	+	0.7923	79.23%
CYP inhibitory promiscuity	-	0.5979	59.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6932	69.32%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8942	89.42%
Skin irritation	-	0.7840	78.40%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8754	87.54%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6108	61.08%
skin sensitisation	-	0.8743	87.43%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6503	65.03%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6591	65.91%
Acute Oral Toxicity (c)	III	0.7802	78.02%
Estrogen receptor binding	+	0.7330	73.30%
Androgen receptor binding	-	0.5372	53.72%
Thyroid receptor binding	+	0.6406	64.06%
Glucocorticoid receptor binding	-	0.5296	52.96%
Aromatase binding	+	0.6776	67.76%
PPAR gamma	-	0.5764	57.64%
Honey bee toxicity	-	0.9376	93.76%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.6977	69.77%

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	97.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.84%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.58%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.98%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.62%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.53%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.88%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.56%	95.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.07%	89.44%
CHEMBL2535	P11166	Glucose transporter	86.74%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.37%	99.23%
CHEMBL1255126	O15151	Protein Mdm4	84.31%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	83.27%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.31%	92.62%
CHEMBL2885	P07451	Carbonic anhydrase III	81.70%	87.45%

Plants that contains it

• Ruta montana

Cross-Links

• PubChem: 162849530
• LOTUS: LTS0148915
• wikiData: Q104888778