3,8-Dimethylbenzo[f][1]benzofuran-4,9-dione

Details

• Internal ID: 3c003c16-4fa8-4f38-b689-99c11433357d
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 3,8-dimethylbenzo[f][1]benzofuran-4,9-dione
• SMILES (Canonical): CC1=C2C(=CC=C1)C(=O)C3=C(C2=O)OC=C3C
• SMILES (Isomeric): CC1=C2C(=CC=C1)C(=O)C3=C(C2=O)OC=C3C
• InChI: InChI=1S/C14H10O3/c1-7-4-3-5-9-10(7)13(16)14-11(12(9)15)8(2)6-17-14/h3-6H,1-2H3
• InChI Key: KDZGUTPFGZCSAJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₃
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.062994177 g/mol
• Topological Polar Surface Area (TPSA): 47.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.7329	73.29%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6976	69.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9512	95.12%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7213	72.13%
P-glycoprotein inhibitior	-	0.8748	87.48%
P-glycoprotein substrate	-	0.9307	93.07%
CYP3A4 substrate	-	0.5522	55.22%
CYP2C9 substrate	-	0.8094	80.94%
CYP2D6 substrate	-	0.8478	84.78%
CYP3A4 inhibition	-	0.8608	86.08%
CYP2C9 inhibition	-	0.5634	56.34%
CYP2C19 inhibition	-	0.5400	54.00%
CYP2D6 inhibition	-	0.9133	91.33%
CYP1A2 inhibition	+	0.9435	94.35%
CYP2C8 inhibition	-	0.8464	84.64%
CYP inhibitory promiscuity	+	0.5284	52.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4932	49.32%
Eye corrosion	-	0.9446	94.46%
Eye irritation	+	0.7257	72.57%
Skin irritation	-	0.6236	62.36%
Skin corrosion	-	0.9668	96.68%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6640	66.40%
Micronuclear	+	0.6742	67.42%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.6009	60.09%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5915	59.15%
Acute Oral Toxicity (c)	III	0.5824	58.24%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5503	55.03%
Thyroid receptor binding	-	0.5182	51.82%
Glucocorticoid receptor binding	+	0.5891	58.91%
Aromatase binding	+	0.6772	67.72%
PPAR gamma	-	0.6087	60.87%
Honey bee toxicity	-	0.9378	93.78%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9166	91.66%

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	97.20%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.61%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.23%	94.73%
CHEMBL3180	O00748	Carboxylesterase 2	86.47%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.10%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.01%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.80%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.10%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.08%	93.65%
CHEMBL1907	P15144	Aminopeptidase N	82.40%	93.31%
CHEMBL5932	P53671	LIM domain kinase 2	80.64%	96.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.51%	94.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.08%	90.24%

Plants that contains it

• Psacalium decompositum

Cross-Links

• PubChem: 85860360
• LOTUS: LTS0040923
• wikiData: Q105139830