3,7-Dihydroxy-4-methylindeno[1,2-b]pyridin-5-one

Details

• Internal ID: 75c70cd3-f700-4724-a5a1-e834950dedb2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: 3,7-dihydroxy-4-methylindeno[1,2-b]pyridin-5-one
• InChI: InChI=1S/C13H9NO3/c1-6-10(16)5-14-12-8-3-2-7(15)4-9(8)13(17)11(6)12/h2-5,15-16H,1H3
• InChI Key: OBNMHXVEGOIFRP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₉NO₃
• Molecular Weight: 227.21 g/mol
• Exact Mass: 227.058243149 g/mol
• Topological Polar Surface Area (TPSA): 70.40 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

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	-	0.7117	71.17%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8723	87.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8939	89.39%
OATP1B3 inhibitior	+	0.9649	96.49%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8806	88.06%
P-glycoprotein inhibitior	-	0.9597	95.97%
P-glycoprotein substrate	-	0.8848	88.48%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8562	85.62%
CYP3A4 inhibition	-	0.6285	62.85%
CYP2C9 inhibition	+	0.6911	69.11%
CYP2C19 inhibition	+	0.7434	74.34%
CYP2D6 inhibition	-	0.8728	87.28%
CYP1A2 inhibition	+	0.8454	84.54%
CYP2C8 inhibition	-	0.5643	56.43%
CYP inhibitory promiscuity	-	0.5119	51.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6230	62.30%
Eye corrosion	-	0.9970	99.70%
Eye irritation	-	0.6017	60.17%
Skin irritation	-	0.7701	77.01%
Skin corrosion	-	0.9813	98.13%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7411	74.11%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6015	60.15%
Acute Oral Toxicity (c)	III	0.6855	68.55%
Estrogen receptor binding	-	0.4942	49.42%
Androgen receptor binding	+	0.6125	61.25%
Thyroid receptor binding	+	0.5438	54.38%
Glucocorticoid receptor binding	+	0.8481	84.81%
Aromatase binding	+	0.7240	72.40%
PPAR gamma	+	0.6334	63.34%
Honey bee toxicity	-	0.9088	90.88%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.4694	46.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.45%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.75%	94.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	90.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.30%	99.15%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.94%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.83%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.58%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.49%	93.65%
CHEMBL301	P24941	Cyclin-dependent kinase 2	84.83%	91.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.57%	86.33%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.32%	91.38%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.96%	96.67%
CHEMBL2535	P11166	Glucose transporter	83.55%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.88%	90.71%
CHEMBL4208	P20618	Proteasome component C5	81.53%	90.00%

Plants that contains it

• Piptostigma fugax

Cross-Links

• PubChem: 135492988
• LOTUS: LTS0241304
• wikiData: Q105189085