6-Methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-one

Details

• Internal ID: ac6f785a-6c93-4590-8493-d81d284e0c95
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-one
• InChI: InChI=1S/C11H11NO3/c1-12-3-2-7-4-9-11(15-6-14-9)10(13)8(7)5-12/h4-5H,2-3,6H2,1H3
• InChI Key: QDASDRHABTUVNM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁NO₃
• Molecular Weight: 205.21 g/mol
• Exact Mass: 205.07389321 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9837	98.37%
Caco-2	+	0.8085	80.85%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4607	46.07%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9542	95.42%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7641	76.41%
P-glycoprotein inhibitior	-	0.9525	95.25%
P-glycoprotein substrate	-	0.8439	84.39%
CYP3A4 substrate	-	0.5054	50.54%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.7800	78.00%
CYP3A4 inhibition	-	0.9477	94.77%
CYP2C9 inhibition	-	0.8536	85.36%
CYP2C19 inhibition	-	0.8279	82.79%
CYP2D6 inhibition	-	0.5493	54.93%
CYP1A2 inhibition	-	0.5146	51.46%
CYP2C8 inhibition	-	0.9819	98.19%
CYP inhibitory promiscuity	-	0.8211	82.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4736	47.36%
Eye corrosion	-	0.9681	96.81%
Eye irritation	+	0.6182	61.82%
Skin irritation	-	0.7279	72.79%
Skin corrosion	-	0.8830	88.30%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8079	80.79%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.8044	80.44%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5299	52.99%
Acute Oral Toxicity (c)	III	0.5817	58.17%
Estrogen receptor binding	-	0.6647	66.47%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6474	64.74%
Glucocorticoid receptor binding	-	0.6293	62.93%
Aromatase binding	-	0.7789	77.89%
PPAR gamma	-	0.5943	59.43%
Honey bee toxicity	-	0.8696	86.96%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.5383	53.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.95%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.76%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.91%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.50%	93.40%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.44%	96.77%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.27%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.91%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.70%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.29%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.09%	86.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.01%	96.25%
CHEMBL230	P35354	Cyclooxygenase-2	82.92%	89.63%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.91%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.30%	94.00%

Plants that contains it

• Papaver orientale

Cross-Links

• PubChem: 12305571
• LOTUS: LTS0226910
• wikiData: Q104396842