2,3,3,5-tetramethyl-2H-furo[3,2-c]quinolin-4-one

Details

• Internal ID: c2bf0722-bdfd-42ba-8dad-4c3e8b85817c
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Dihydrofuranoquinolines
• IUPAC Name: 2,3,3,5-tetramethyl-2H-furo[3,2-c]quinolin-4-one
• SMILES (Canonical): CC1C(C2=C(O1)C3=CC=CC=C3N(C2=O)C)(C)C
• SMILES (Isomeric): CC1C(C2=C(O1)C3=CC=CC=C3N(C2=O)C)(C)C
• InChI: InChI=1S/C15H17NO2/c1-9-15(2,3)12-13(18-9)10-7-5-6-8-11(10)16(4)14(12)17/h5-9H,1-4H3
• InChI Key: JSJSVEVELHLLJW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇NO₂
• Molecular Weight: 243.30 g/mol
• Exact Mass: 243.125928785 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	+	0.8599	85.99%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6192	61.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9224	92.24%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7807	78.07%
P-glycoprotein inhibitior	-	0.8618	86.18%
P-glycoprotein substrate	-	0.8049	80.49%
CYP3A4 substrate	+	0.6317	63.17%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8543	85.43%
CYP3A4 inhibition	-	0.8334	83.34%
CYP2C9 inhibition	-	0.7557	75.57%
CYP2C19 inhibition	+	0.7133	71.33%
CYP2D6 inhibition	-	0.8789	87.89%
CYP1A2 inhibition	+	0.8839	88.39%
CYP2C8 inhibition	-	0.9261	92.61%
CYP inhibitory promiscuity	-	0.5950	59.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4095	40.95%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9056	90.56%
Skin irritation	-	0.8362	83.62%
Skin corrosion	-	0.9345	93.45%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4231	42.31%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.7073	70.73%
skin sensitisation	-	0.8528	85.28%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4885	48.85%
Acute Oral Toxicity (c)	III	0.5899	58.99%
Estrogen receptor binding	+	0.8792	87.92%
Androgen receptor binding	+	0.5628	56.28%
Thyroid receptor binding	-	0.5327	53.27%
Glucocorticoid receptor binding	-	0.8064	80.64%
Aromatase binding	+	0.6282	62.82%
PPAR gamma	-	0.4950	49.50%
Honey bee toxicity	-	0.8716	87.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	-	0.4199	41.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.86%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.38%	93.99%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.50%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.31%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.17%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.65%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.32%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.17%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.72%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.71%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.12%	94.00%
CHEMBL240	Q12809	HERG	83.24%	89.76%
CHEMBL1951	P21397	Monoamine oxidase A	81.19%	91.49%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.51%	94.50%

Plants that contains it

• Bixa orellana
• Euxylophora paraensis

Cross-Links

• PubChem: 86077303
• LOTUS: LTS0245326
• wikiData: Q105255273