4-(hydroxymethyl)-1H-indeno[1,2-b]pyridine-2,5-dione

Details

• Internal ID: f034f43b-8ab6-4a56-baa2-f9ce3b77580c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: 4-(hydroxymethyl)-1H-indeno[1,2-b]pyridine-2,5-dione
• InChI: InChI=1S/C13H9NO3/c15-6-7-5-10(16)14-12-8-3-1-2-4-9(8)13(17)11(7)12/h1-5,15H,6H2,(H,14,16)
• InChI Key: IONIAYGSQRDTBE-UHFFFAOYSA-N
• Popularity: 3 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): 66.40 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	-	0.7562	75.62%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8319	83.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9251	92.51%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8041	80.41%
P-glycoprotein inhibitior	-	0.9645	96.45%
P-glycoprotein substrate	-	0.9483	94.83%
CYP3A4 substrate	-	0.5847	58.47%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	-	0.8705	87.05%
CYP3A4 inhibition	-	0.8052	80.52%
CYP2C9 inhibition	-	0.7626	76.26%
CYP2C19 inhibition	-	0.8658	86.58%
CYP2D6 inhibition	-	0.7708	77.08%
CYP1A2 inhibition	+	0.7819	78.19%
CYP2C8 inhibition	-	0.9264	92.64%
CYP inhibitory promiscuity	-	0.7047	70.47%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6168	61.68%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.6549	65.49%
Skin irritation	-	0.8384	83.84%
Skin corrosion	-	0.9696	96.96%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8158	81.58%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5701	57.01%
skin sensitisation	-	0.8907	89.07%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4836	48.36%
Acute Oral Toxicity (c)	III	0.6372	63.72%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.8798	87.98%
Thyroid receptor binding	-	0.5772	57.72%
Glucocorticoid receptor binding	+	0.8640	86.40%
Aromatase binding	+	0.7859	78.59%
PPAR gamma	+	0.7831	78.31%
Honey bee toxicity	-	0.8122	81.22%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.6382	63.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.91%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.87%	96.09%
CHEMBL2535	P11166	Glucose transporter	88.44%	98.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.51%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	86.82%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	86.22%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.84%	96.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.44%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.54%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.94%	94.80%

Plants that contains it

• Guatteria blepharophylla

Cross-Links

• PubChem: 101062013
• LOTUS: LTS0232087
• wikiData: Q105116782