1-Methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium

Details

• Internal ID: cf95b55a-bf6f-40a4-97de-81e3cf3f7cdb
• Taxonomy: Organoheterocyclic compounds > Benzopyrazoles > Indazoles > Pyridazinoindazoles
• IUPAC Name: 1-methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium
• InChI: InChI=1S/C13H17N2O/c1-10-7-12-11(13(8-10)16-2)9-14-5-3-4-6-15(12)14/h7-9H,3-6H2,1-2H3/q+1
• InChI Key: JSHCZILBYOPDBD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇N₂O+
• Molecular Weight: 217.29 g/mol
• Exact Mass: 217.134088170 g/mol
• Topological Polar Surface Area (TPSA): 18.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	+	0.9474	94.74%
Blood Brain Barrier	+	0.9038	90.38%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9239	92.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	-	0.8899	88.99%
P-glycoprotein inhibitior	-	0.8979	89.79%
P-glycoprotein substrate	-	0.6546	65.46%
CYP3A4 substrate	-	0.5514	55.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7189	71.89%
CYP3A4 inhibition	-	0.8419	84.19%
CYP2C9 inhibition	-	0.8242	82.42%
CYP2C19 inhibition	-	0.7275	72.75%
CYP2D6 inhibition	-	0.5337	53.37%
CYP1A2 inhibition	+	0.7390	73.90%
CYP2C8 inhibition	-	0.8096	80.96%
CYP inhibitory promiscuity	+	0.6215	62.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5556	55.56%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.8362	83.62%
Skin irritation	-	0.7568	75.68%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6918	69.18%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8787	87.87%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8343	83.43%
Acute Oral Toxicity (c)	III	0.4860	48.60%
Estrogen receptor binding	+	0.6499	64.99%
Androgen receptor binding	+	0.5228	52.28%
Thyroid receptor binding	-	0.5706	57.06%
Glucocorticoid receptor binding	-	0.7993	79.93%
Aromatase binding	-	0.6217	62.17%
PPAR gamma	-	0.6781	67.81%
Honey bee toxicity	-	0.9037	90.37%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	-	0.3994	39.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.29%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.48%	89.62%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.44%	82.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.40%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.95%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.85%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.69%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.60%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.92%	93.99%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.58%	92.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.62%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.36%	96.00%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	81.16%	92.86%
CHEMBL1871	P10275	Androgen Receptor	81.14%	96.43%
CHEMBL4208	P20618	Proteasome component C5	80.15%	90.00%

Plants that contains it

• Nigella sativa

Cross-Links

• PubChem: 71763892
• LOTUS: LTS0174259
• wikiData: Q105134347