4-methyl-1H-indeno[2,1-b]pyridine-2,9-dione

Details

• Internal ID: faad8c37-b8bd-4c86-a388-dd521094481c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: 4-methyl-1H-indeno[2,1-b]pyridine-2,9-dione
• SMILES (Canonical): CC1=CC(=O)NC2=C1C3=CC=CC=C3C2=O
• SMILES (Isomeric): CC1=CC(=O)NC2=C1C3=CC=CC=C3C2=O
• InChI: InChI=1S/C13H9NO2/c1-7-6-10(15)14-12-11(7)8-4-2-3-5-9(8)13(12)16/h2-6H,1H3,(H,14,15)
• InChI Key: ZXGRSTTUBXHJGA-UHFFFAOYSA-N
• Popularity: 1 reference 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	-	0.6571	65.71%
Blood Brain Barrier	+	0.8879	88.79%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7030	70.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9454	94.54%
OATP1B3 inhibitior	+	0.9678	96.78%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6040	60.40%
P-glycoprotein inhibitior	-	0.9425	94.25%
P-glycoprotein substrate	-	0.9475	94.75%
CYP3A4 substrate	-	0.5953	59.53%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8840	88.40%
CYP3A4 inhibition	-	0.8808	88.08%
CYP2C9 inhibition	-	0.7630	76.30%
CYP2C19 inhibition	-	0.8147	81.47%
CYP2D6 inhibition	-	0.9519	95.19%
CYP1A2 inhibition	+	0.9558	95.58%
CYP2C8 inhibition	-	0.8917	89.17%
CYP inhibitory promiscuity	-	0.7045	70.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5880	58.80%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.6968	69.68%
Skin irritation	-	0.7881	78.81%
Skin corrosion	-	0.9808	98.08%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7628	76.28%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8757	87.57%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5853	58.53%
Acute Oral Toxicity (c)	III	0.8000	80.00%
Estrogen receptor binding	-	0.5575	55.75%
Androgen receptor binding	+	0.7864	78.64%
Thyroid receptor binding	-	0.5524	55.24%
Glucocorticoid receptor binding	+	0.7952	79.52%
Aromatase binding	+	0.7494	74.94%
PPAR gamma	-	0.5717	57.17%
Honey bee toxicity	-	0.9125	91.25%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.7255	72.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.78%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.63%	95.56%
CHEMBL2535	P11166	Glucose transporter	88.86%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.79%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	88.49%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.74%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.92%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.24%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.77%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.42%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.24%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.89%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.82%	85.14%
CHEMBL3180	O00748	Carboxylesterase 2	80.03%	90.00%

Plants that contains it

• Guatteria blepharophylla

Cross-Links

• PubChem: 163063015
• LOTUS: LTS0111457
• wikiData: Q105385528