4,9-dihydroxy-2-methyl-5,10-dioxo-11H-benzo[b]fluorene-11-diazonium

Details

• Internal ID: 9262cdf9-4b44-4e2a-8659-9918b7fb78bb
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: 4,9-dihydroxy-2-methyl-5,10-dioxo-11H-benzo[b]fluorene-11-diazonium
• InChI: InChI=1S/C18H10N2O4/c1-7-5-9-12(11(22)6-7)14-15(16(9)20-19)18(24)13-8(17(14)23)3-2-4-10(13)21/h2-6,16H,1H3,(H-,21,22,24)/p+1
• InChI Key: ZGRHUAJTPBHRBA-UHFFFAOYSA-O
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₁N₂O₄+
• Molecular Weight: 319.30 g/mol
• Exact Mass: 319.07188184 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	-	0.5626	56.26%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8078	80.78%
OATP2B1 inhibitior	-	0.7044	70.44%
OATP1B1 inhibitior	+	0.9072	90.72%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7210	72.10%
P-glycoprotein inhibitior	-	0.7665	76.65%
P-glycoprotein substrate	-	0.8598	85.98%
CYP3A4 substrate	+	0.5993	59.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8556	85.56%
CYP3A4 inhibition	-	0.5385	53.85%
CYP2C9 inhibition	+	0.5472	54.72%
CYP2C19 inhibition	-	0.7257	72.57%
CYP2D6 inhibition	-	0.7137	71.37%
CYP1A2 inhibition	+	0.7991	79.91%
CYP2C8 inhibition	-	0.6115	61.15%
CYP inhibitory promiscuity	-	0.5409	54.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6972	69.72%
Carcinogenicity (trinary)	Non-required	0.3583	35.83%
Eye corrosion	-	0.9872	98.72%
Eye irritation	+	0.5294	52.94%
Skin irritation	-	0.7380	73.80%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	+	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8121	81.21%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.8549	85.49%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5054	50.54%
Nephrotoxicity	+	0.7267	72.67%
Acute Oral Toxicity (c)	III	0.5124	51.24%
Estrogen receptor binding	+	0.6871	68.71%
Androgen receptor binding	+	0.7647	76.47%
Thyroid receptor binding	-	0.6030	60.30%
Glucocorticoid receptor binding	+	0.7642	76.42%
Aromatase binding	-	0.6255	62.55%
PPAR gamma	+	0.8165	81.65%
Honey bee toxicity	-	0.8571	85.71%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9924	99.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.73%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	94.71%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.89%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.40%	93.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.25%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.40%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	87.98%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.34%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.27%	96.38%
CHEMBL2535	P11166	Glucose transporter	84.75%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.84%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.45%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.33%	93.40%
CHEMBL340	P08684	Cytochrome P450 3A4	80.10%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583821
• LOTUS: LTS0147184
• wikiData: Q75067875