[11-(4-Hydroxycyclohexa-2,5-dien-1-ylidene)-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-1-yl] hydrogen sulfate

Details

• Internal ID: 77454664-0722-4667-bd06-0d2dee3ecee8
• Taxonomy: Organoheterocyclic compounds > Benzopyrazoles > Indazoles > Pyridazinoindazoles
• IUPAC Name: [11-(4-hydroxycyclohexa-2,5-dien-1-ylidene)-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-1-yl] hydrogen sulfate
• InChI: InChI=1S/C18H20N2O5S/c1-12-10-15-17(16(11-12)25-26(22,23)24)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11,14,21H,2-3,8-9H2,1H3,(H,22,23,24)
• InChI Key: LWGMKXAQWVMFAL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀N₂O₅S
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.10929292 g/mol
• Topological Polar Surface Area (TPSA): 98.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9620	96.20%
Caco-2	-	0.6714	67.14%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Plasma membrane	0.5089	50.89%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9133	91.33%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6964	69.64%
P-glycoprotein inhibitior	-	0.6082	60.82%
P-glycoprotein substrate	-	0.7185	71.85%
CYP3A4 substrate	+	0.5590	55.90%
CYP2C9 substrate	-	0.5628	56.28%
CYP2D6 substrate	-	0.7785	77.85%
CYP3A4 inhibition	-	0.5558	55.58%
CYP2C9 inhibition	-	0.6469	64.69%
CYP2C19 inhibition	-	0.6319	63.19%
CYP2D6 inhibition	-	0.8411	84.11%
CYP1A2 inhibition	-	0.6050	60.50%
CYP2C8 inhibition	-	0.8598	85.98%
CYP inhibitory promiscuity	+	0.7918	79.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.5466	54.66%
Carcinogenicity (trinary)	Non-required	0.5750	57.50%
Eye corrosion	-	0.9732	97.32%
Eye irritation	-	0.9628	96.28%
Skin irritation	-	0.7599	75.99%
Skin corrosion	-	0.9082	90.82%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5591	55.91%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.7074	70.74%
skin sensitisation	-	0.8320	83.20%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6275	62.75%
Acute Oral Toxicity (c)	III	0.5720	57.20%
Estrogen receptor binding	+	0.6185	61.85%
Androgen receptor binding	+	0.8140	81.40%
Thyroid receptor binding	+	0.5544	55.44%
Glucocorticoid receptor binding	+	0.6534	65.34%
Aromatase binding	-	0.5799	57.99%
PPAR gamma	-	0.5255	52.55%
Honey bee toxicity	-	0.8764	87.64%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5250	52.50%
Fish aquatic toxicity	+	0.9866	98.66%

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	96.10%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.89%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.39%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.78%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.18%	91.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.15%	92.94%
CHEMBL284	P27487	Dipeptidyl peptidase IV	83.97%	95.69%
CHEMBL4208	P20618	Proteasome component C5	83.53%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.24%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.88%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.57%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.57%	95.50%

Plants that contains it

• Nigella sativa

Cross-Links

• PubChem: 163104975
• LOTUS: LTS0129221
• wikiData: Q105158272