Dibenzo[b,d]furan-3-sulfonic acid

Details

• Internal ID: acfe2099-961a-4cc2-996d-40eb2973b8ff
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: dibenzofuran-3-sulfonic acid
• SMILES (Canonical): C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)S(=O)(=O)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)S(=O)(=O)O
• InChI: InChI=1S/C12H8O4S/c13-17(14,15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8/h1-7H,(H,13,14,15)
• InChI Key: QQYILFJVCFLPNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈O₄S
• Molecular Weight: 248.26 g/mol
• Exact Mass: 248.01432991 g/mol
• Topological Polar Surface Area (TPSA): 75.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• SCHEMBL687182
• SCHEMBL29987043
• SBB007690
• AKOS024348967
• ST50828145

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7895	78.95%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Plasma membrane	0.6969	69.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9467	94.67%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8212	82.12%
P-glycoprotein inhibitior	-	0.9113	91.13%
P-glycoprotein substrate	-	0.9334	93.34%
CYP3A4 substrate	-	0.6107	61.07%
CYP2C9 substrate	-	0.8001	80.01%
CYP2D6 substrate	-	0.7914	79.14%
CYP3A4 inhibition	-	0.9447	94.47%
CYP2C9 inhibition	-	0.5530	55.30%
CYP2C19 inhibition	-	0.6354	63.54%
CYP2D6 inhibition	-	0.9069	90.69%
CYP1A2 inhibition	-	0.5751	57.51%
CYP2C8 inhibition	-	0.8413	84.13%
CYP inhibitory promiscuity	-	0.7584	75.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7975	79.75%
Carcinogenicity (trinary)	Non-required	0.5924	59.24%
Eye corrosion	+	0.5252	52.52%
Eye irritation	+	0.9378	93.78%
Skin irritation	-	0.6457	64.57%
Skin corrosion	-	0.6482	64.82%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8630	86.30%
Micronuclear	+	0.8742	87.42%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.7851	78.51%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8444	84.44%
Acute Oral Toxicity (c)	III	0.6917	69.17%
Estrogen receptor binding	+	0.7256	72.56%
Androgen receptor binding	+	0.5934	59.34%
Thyroid receptor binding	-	0.8244	82.44%
Glucocorticoid receptor binding	-	0.6348	63.48%
Aromatase binding	+	0.5421	54.21%
PPAR gamma	-	0.4870	48.70%
Honey bee toxicity	-	0.8845	88.45%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9821	98.21%

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	97.24%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.04%	91.11%
CHEMBL4393	P39900	Matrix metalloproteinase 12	89.86%	92.22%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.75%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.27%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.15%	94.73%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.69%	93.81%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.44%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.51%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.45%	95.83%

Plants that contains it

• Cornus officinalis

Cross-Links

• PubChem: 3616629
• NPASS: NPC182424