2-Chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran

Details

• Internal ID: 0e0f6a71-4d4b-471c-81a2-ad777f328b88
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans > Chlorinated dibenzofurans
• IUPAC Name: 2-chloro-1,9-dimethyldibenzofuran-3,7-diol
• InChI: InChI=1S/C14H11ClO3/c1-6-3-8(16)4-10-12(6)13-7(2)14(15)9(17)5-11(13)18-10/h3-5,16-17H,1-2H3
• InChI Key: IQZDCTMTVIBNHE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁ClO₃
• Molecular Weight: 262.69 g/mol
• Exact Mass: 262.0396719 g/mol
• Topological Polar Surface Area (TPSA): 53.60 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• RefChem:86169
• CHEBI:211129
• 2-chloro-1,9-dimethyldibenzouran-3,7-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.7285	72.85%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6467	64.67%
OATP2B1 inhibitior	-	0.7210	72.10%
OATP1B1 inhibitior	+	0.8977	89.77%
OATP1B3 inhibitior	+	0.9225	92.25%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8176	81.76%
P-glycoprotein inhibitior	-	0.9288	92.88%
P-glycoprotein substrate	-	0.9222	92.22%
CYP3A4 substrate	-	0.5237	52.37%
CYP2C9 substrate	-	0.8242	82.42%
CYP2D6 substrate	-	0.7297	72.97%
CYP3A4 inhibition	-	0.8073	80.73%
CYP2C9 inhibition	+	0.8422	84.22%
CYP2C19 inhibition	+	0.7403	74.03%
CYP2D6 inhibition	-	0.8131	81.31%
CYP1A2 inhibition	+	0.9381	93.81%
CYP2C8 inhibition	+	0.6134	61.34%
CYP inhibitory promiscuity	+	0.9228	92.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6988	69.88%
Carcinogenicity (trinary)	Danger	0.4741	47.41%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.5457	54.57%
Skin irritation	-	0.6066	60.66%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5106	51.06%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6414	64.14%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6534	65.34%
Acute Oral Toxicity (c)	II	0.2986	29.86%
Estrogen receptor binding	+	0.7781	77.81%
Androgen receptor binding	+	0.6627	66.27%
Thyroid receptor binding	+	0.6873	68.73%
Glucocorticoid receptor binding	+	0.8950	89.50%
Aromatase binding	+	0.7069	70.69%
PPAR gamma	+	0.8848	88.48%
Honey bee toxicity	-	0.8802	88.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9880	98.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.21%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.80%	94.73%
CHEMBL3194	P02766	Transthyretin	90.70%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	89.69%	98.35%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.48%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.32%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.49%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.41%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.59%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.27%	96.95%
CHEMBL2581	P07339	Cathepsin D	80.85%	98.95%
CHEMBL4208	P20618	Proteasome component C5	80.85%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.83%	86.33%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.44%	95.58%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 91403595
• LOTUS: LTS0039552
• wikiData: Q77520676