2-(10-hydroxy-10-methyldodecyl)-3-methoxy-3H-quinolin-4-one

Details

• Internal ID: ce375555-459e-4578-8a8d-ab035f44ed46
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines
• IUPAC Name: 2-(10-hydroxy-10-methyldodecyl)-3-methoxy-3H-quinolin-4-one
• InChI: InChI=1S/C23H35NO3/c1-4-23(2,26)17-13-9-7-5-6-8-10-16-20-22(27-3)21(25)18-14-11-12-15-19(18)24-20/h11-12,14-15,22,26H,4-10,13,16-17H2,1-3H3
• InChI Key: KLSGACZJSYZKOU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₅NO₃
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.26169398 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.64
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	-	0.5321	53.21%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6924	69.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9459	94.59%
P-glycoprotein inhibitior	-	0.4659	46.59%
P-glycoprotein substrate	-	0.5585	55.85%
CYP3A4 substrate	+	0.6471	64.71%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.7897	78.97%
CYP3A4 inhibition	+	0.7385	73.85%
CYP2C9 inhibition	-	0.7367	73.67%
CYP2C19 inhibition	-	0.6187	61.87%
CYP2D6 inhibition	-	0.7572	75.72%
CYP1A2 inhibition	-	0.6220	62.20%
CYP2C8 inhibition	+	0.6558	65.58%
CYP inhibitory promiscuity	-	0.6698	66.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6783	67.83%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9682	96.82%
Skin irritation	-	0.7361	73.61%
Skin corrosion	-	0.9245	92.45%
Ames mutagenesis	-	0.6137	61.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.9158	91.58%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6142	61.42%
skin sensitisation	-	0.8191	81.91%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6591	65.91%
Acute Oral Toxicity (c)	III	0.5659	56.59%
Estrogen receptor binding	+	0.6447	64.47%
Androgen receptor binding	+	0.5830	58.30%
Thyroid receptor binding	+	0.6829	68.29%
Glucocorticoid receptor binding	-	0.4657	46.57%
Aromatase binding	-	0.4897	48.97%
PPAR gamma	-	0.5714	57.14%
Honey bee toxicity	-	0.9036	90.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5966	59.66%
Fish aquatic toxicity	+	0.7703	77.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.08%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.53%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.32%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.87%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.15%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.00%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.70%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.21%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.94%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.60%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.10%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	81.72%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.71%	99.23%

Plants that contains it

• Sohnreyia excelsa

Cross-Links

• PubChem: 86066329
• LOTUS: LTS0177705
• wikiData: Q105142796