Biscogniauxone

Details

• Internal ID: e27c7b37-b628-4297-b186-3749fc4dd076
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: 6,8-dihydroxy-2H-benzo[f]isoindole-4,9-dione
• InChI: InChI=1S/C12H7NO4/c14-5-1-6-10(9(15)2-5)12(17)8-4-13-3-7(8)11(6)16/h1-4,13-15H
• InChI Key: YTCMRADNGBCTRW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₇NO₄
• Molecular Weight: 229.19 g/mol
• Exact Mass: 229.03750770 g/mol
• Topological Polar Surface Area (TPSA): 90.40 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	-	0.6329	63.29%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7307	73.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9556	95.56%
OATP1B3 inhibitior	+	0.9217	92.17%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9606	96.06%
P-glycoprotein inhibitior	-	0.9659	96.59%
P-glycoprotein substrate	-	0.9600	96.00%
CYP3A4 substrate	-	0.6133	61.33%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.8364	83.64%
CYP3A4 inhibition	-	0.5672	56.72%
CYP2C9 inhibition	-	0.6053	60.53%
CYP2C19 inhibition	-	0.7087	70.87%
CYP2D6 inhibition	-	0.6622	66.22%
CYP1A2 inhibition	+	0.8870	88.70%
CYP2C8 inhibition	-	0.9380	93.80%
CYP inhibitory promiscuity	+	0.5167	51.67%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.5424	54.24%
Eye corrosion	-	0.9930	99.30%
Eye irritation	+	0.8630	86.30%
Skin irritation	-	0.7450	74.50%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8201	82.01%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.7533	75.33%
skin sensitisation	-	0.8925	89.25%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5731	57.31%
Acute Oral Toxicity (c)	III	0.5495	54.95%
Estrogen receptor binding	+	0.5329	53.29%
Androgen receptor binding	+	0.6156	61.56%
Thyroid receptor binding	+	0.5161	51.61%
Glucocorticoid receptor binding	+	0.7225	72.25%
Aromatase binding	+	0.7586	75.86%
PPAR gamma	+	0.6128	61.28%
Honey bee toxicity	-	0.9397	93.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7784	77.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.93%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.58%	89.00%
CHEMBL4208	P20618	Proteasome component C5	91.06%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.97%	99.23%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.46%	96.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.28%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.83%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	85.38%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.35%	99.15%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.71%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.95%	94.45%
CHEMBL2535	P11166	Glucose transporter	80.89%	98.75%
CHEMBL3194	P02766	Transthyretin	80.77%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590402
• LOTUS: LTS0064441
• wikiData: Q104202050