4-methyl-1H-indeno[1,2-b]pyridine-2,5-dione

Details

• Internal ID: 6e559464-0ede-43c2-859d-214895484074
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: 4-methyl-1H-indeno[1,2-b]pyridine-2,5-dione
• SMILES (Canonical): CC1=CC(=O)NC2=C1C(=O)C3=CC=CC=C32
• SMILES (Isomeric): CC1=CC(=O)NC2=C1C(=O)C3=CC=CC=C32
• InChI: InChI=1S/C13H9NO2/c1-7-6-10(15)14-12-8-4-2-3-5-9(8)13(16)11(7)12/h2-6H,1H3,(H,14,15)
• InChI Key: WMXQHGKTLWYTGW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₉NO₂
• Molecular Weight: 211.22 g/mol
• Exact Mass: 211.063328530 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• 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	-	0.7293	72.93%
Blood Brain Barrier	+	0.9129	91.29%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7663	76.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9491	94.91%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5960	59.60%
P-glycoprotein inhibitior	-	0.9434	94.34%
P-glycoprotein substrate	-	0.9536	95.36%
CYP3A4 substrate	-	0.5896	58.96%
CYP2C9 substrate	+	0.6200	62.00%
CYP2D6 substrate	-	0.8850	88.50%
CYP3A4 inhibition	-	0.8470	84.70%
CYP2C9 inhibition	-	0.8128	81.28%
CYP2C19 inhibition	-	0.8482	84.82%
CYP2D6 inhibition	-	0.9208	92.08%
CYP1A2 inhibition	+	0.9493	94.93%
CYP2C8 inhibition	-	0.9191	91.91%
CYP inhibitory promiscuity	-	0.7828	78.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4570	45.70%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.6191	61.91%
Skin irritation	-	0.8437	84.37%
Skin corrosion	-	0.9828	98.28%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7430	74.30%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8341	83.41%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5889	58.89%
Acute Oral Toxicity (c)	III	0.7618	76.18%
Estrogen receptor binding	-	0.5721	57.21%
Androgen receptor binding	+	0.8226	82.26%
Thyroid receptor binding	-	0.5467	54.67%
Glucocorticoid receptor binding	+	0.7899	78.99%
Aromatase binding	+	0.7556	75.56%
PPAR gamma	-	0.5998	59.98%
Honey bee toxicity	-	0.8491	84.91%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.6642	66.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.43%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.29%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.09%	94.80%
CHEMBL2535	P11166	Glucose transporter	89.63%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.05%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	87.33%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.96%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.69%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.30%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.52%	93.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.46%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.43%	86.33%

Plants that contains it

• Daphnandra dielsii
• Guatteria blepharophylla

Cross-Links

• PubChem: 457731
• LOTUS: LTS0261622
• wikiData: Q105308910