2-(4-Methoxyfuro[2,3-b]quinolin-2-yl)propan-2-ol

Details

• Internal ID: 7f7cc78b-4950-428a-b626-b5682f56ff16
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines
• IUPAC Name: 2-(4-methoxyfuro[2,3-b]quinolin-2-yl)propan-2-ol
• InChI: InChI=1S/C15H15NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-8,17H,1-3H3
• InChI Key: KPQVKOCVRRAGSW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₅NO₃
• Molecular Weight: 257.28 g/mol
• Exact Mass: 257.10519334 g/mol
• Topological Polar Surface Area (TPSA): 55.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.5683	56.83%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6407	64.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9463	94.63%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6051	60.51%
P-glycoprotein inhibitior	-	0.8481	84.81%
P-glycoprotein substrate	-	0.9182	91.82%
CYP3A4 substrate	+	0.5184	51.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7131	71.31%
CYP3A4 inhibition	-	0.8559	85.59%
CYP2C9 inhibition	-	0.9002	90.02%
CYP2C19 inhibition	-	0.7797	77.97%
CYP2D6 inhibition	-	0.8664	86.64%
CYP1A2 inhibition	+	0.7883	78.83%
CYP2C8 inhibition	+	0.6745	67.45%
CYP inhibitory promiscuity	-	0.6493	64.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4108	41.08%
Eye corrosion	-	0.9891	98.91%
Eye irritation	+	0.5962	59.62%
Skin irritation	-	0.8190	81.90%
Skin corrosion	-	0.9564	95.64%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7063	70.63%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.7534	75.34%
skin sensitisation	-	0.8213	82.13%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6714	67.14%
Acute Oral Toxicity (c)	III	0.5835	58.35%
Estrogen receptor binding	+	0.8980	89.80%
Androgen receptor binding	+	0.6898	68.98%
Thyroid receptor binding	+	0.7762	77.62%
Glucocorticoid receptor binding	+	0.7719	77.19%
Aromatase binding	+	0.8876	88.76%
PPAR gamma	+	0.7933	79.33%
Honey bee toxicity	-	0.9362	93.62%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.7363	73.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.14%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.20%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.19%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.42%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	90.05%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.71%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.49%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.66%	94.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.47%	99.17%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.04%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.90%	99.23%
CHEMBL2535	P11166	Glucose transporter	81.79%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.33%	92.62%

Plants that contains it

• Pilocarpus grandiflorus

Cross-Links

• PubChem: 13968376
• LOTUS: LTS0176667
• wikiData: Q104170497