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

Details

• Internal ID: f3751847-f8fe-4557-bde6-f6c8129a4ce1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: 3-hydroxy-4-methylindeno[1,2-b]pyridin-5-one
• SMILES (Canonical): CC1=C2C(=NC=C1O)C3=CC=CC=C3C2=O
• SMILES (Isomeric): CC1=C2C(=NC=C1O)C3=CC=CC=C3C2=O
• InChI: InChI=1S/C13H9NO2/c1-7-10(15)6-14-12-8-4-2-3-5-9(8)13(16)11(7)12/h2-6,15H,1H3
• InChI Key: NXDKVXVMXMSWAG-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): 50.20 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 3
• 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	-	0.6216	62.16%
Blood Brain Barrier	+	0.7379	73.79%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8217	82.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9340	93.40%
OATP1B3 inhibitior	+	0.9728	97.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8791	87.91%
P-glycoprotein inhibitior	-	0.9527	95.27%
P-glycoprotein substrate	-	0.9663	96.63%
CYP3A4 substrate	-	0.5463	54.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8562	85.62%
CYP3A4 inhibition	-	0.6352	63.52%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.6814	68.14%
CYP2D6 inhibition	-	0.9075	90.75%
CYP1A2 inhibition	+	0.8794	87.94%
CYP2C8 inhibition	-	0.7822	78.22%
CYP inhibitory promiscuity	-	0.6637	66.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6322	63.22%
Eye corrosion	-	0.9971	99.71%
Eye irritation	-	0.5313	53.13%
Skin irritation	-	0.7143	71.43%
Skin corrosion	-	0.9854	98.54%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7439	74.39%
Micronuclear	+	0.7159	71.59%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	-	0.8158	81.58%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.4779	47.79%
Acute Oral Toxicity (c)	III	0.7645	76.45%
Estrogen receptor binding	-	0.5101	51.01%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6196	61.96%
Glucocorticoid receptor binding	+	0.8288	82.88%
Aromatase binding	+	0.8057	80.57%
PPAR gamma	+	0.5958	59.58%
Honey bee toxicity	-	0.8823	88.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.5992	59.92%

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	96.83%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.57%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.56%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.17%	93.65%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.85%	96.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.41%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.91%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.90%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.72%	94.73%
CHEMBL2535	P11166	Glucose transporter	86.27%	98.75%
CHEMBL301	P24941	Cyclin-dependent kinase 2	85.93%	91.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.96%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.46%	94.75%
CHEMBL308	P06493	Cyclin-dependent kinase 1	82.17%	91.73%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.03%	96.09%

Plants that contains it

• Trivalvaria costata

Cross-Links

• PubChem: 102080682
• LOTUS: LTS0169118
• wikiData: Q105187109