11-Imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol

Details

• Internal ID: c58b9735-9761-4d5f-b98c-1bbbad7bf7fc
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: 11-imino-2-methylbenzo[b]fluorene-4,5,9,10-tetrol
• InChI: InChI=1S/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,19-23H,1H3
• InChI Key: NRCYLVCOQBWFLG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₃NO₄
• Molecular Weight: 307.30 g/mol
• Exact Mass: 307.08445790 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	+	0.4883	48.83%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5516	55.16%
OATP2B1 inhibitior	-	0.5521	55.21%
OATP1B1 inhibitior	+	0.8640	86.40%
OATP1B3 inhibitior	+	0.9522	95.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4557	45.57%
P-glycoprotein inhibitior	-	0.7879	78.79%
P-glycoprotein substrate	-	0.7422	74.22%
CYP3A4 substrate	+	0.5496	54.96%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.7811	78.11%
CYP3A4 inhibition	+	0.6691	66.91%
CYP2C9 inhibition	-	0.5706	57.06%
CYP2C19 inhibition	-	0.5081	50.81%
CYP2D6 inhibition	-	0.6819	68.19%
CYP1A2 inhibition	+	0.8859	88.59%
CYP2C8 inhibition	+	0.5325	53.25%
CYP inhibitory promiscuity	+	0.6631	66.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5323	53.23%
Eye corrosion	-	0.9908	99.08%
Eye irritation	+	0.6922	69.22%
Skin irritation	-	0.6938	69.38%
Skin corrosion	-	0.9197	91.97%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6262	62.62%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6907	69.07%
skin sensitisation	-	0.7414	74.14%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6842	68.42%
Acute Oral Toxicity (c)	III	0.6773	67.73%
Estrogen receptor binding	+	0.8662	86.62%
Androgen receptor binding	+	0.6665	66.65%
Thyroid receptor binding	+	0.7237	72.37%
Glucocorticoid receptor binding	+	0.8301	83.01%
Aromatase binding	+	0.6821	68.21%
PPAR gamma	+	0.8832	88.32%
Honey bee toxicity	-	0.9281	92.81%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9177	91.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.36%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.08%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.71%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.09%	91.79%
CHEMBL3401	O75469	Pregnane X receptor	91.50%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.24%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.52%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.15%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.67%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.78%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.61%	94.00%
CHEMBL2056	P21728	Dopamine D1 receptor	81.03%	91.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.48%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135463711
• LOTUS: LTS0188458
• wikiData: Q105184426