4-Benzofuranol

Details

• Internal ID: a3640a28-ceeb-45bd-99aa-b609ec859479
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1-benzofuran-4-ol
• InChI: InChI=1S/C8H6O2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H
• InChI Key: CFBCZETZIPZOGW-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₆O₂
• Molecular Weight: 134.13 g/mol
• Exact Mass: 134.036779430 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 4-Benzofuranol
• RefChem:518407
• 975-808-8
• Benzofuran-4-ol
• 1-benzofuran-4-ol
• 4-Hydroxybenzofuran
• MFCD09754184
• benzo[b]furan-4-ol
• 1-benzouran-4-ol
• 4-hydroxy-benzofuran
• SCHEMBL275377
• SCHEMBL275378
• SCHEMBL513256
• SCHEMBL16289736
• SCHEMBL18936093
• SCHEMBL29875889
• DTXSID20469337
• CFBCZETZIPZOGW-UHFFFAOYSA-N
• CHEBI:189806
• AAA48097
• AKOS006328168
• MB07641
• TS-01729
• DB-081807
• CS-0072152
• EN300-102726
• F2147-8694

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9289	92.89%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.3689	36.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9506	95.06%
OATP1B3 inhibitior	+	0.9761	97.61%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9571	95.71%
P-glycoprotein inhibitior	-	0.9695	96.95%
P-glycoprotein substrate	-	0.9676	96.76%
CYP3A4 substrate	-	0.6874	68.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6705	67.05%
CYP3A4 inhibition	-	0.9329	93.29%
CYP2C9 inhibition	-	0.9138	91.38%
CYP2C19 inhibition	-	0.6485	64.85%
CYP2D6 inhibition	-	0.9310	93.10%
CYP1A2 inhibition	+	0.8833	88.33%
CYP2C8 inhibition	-	0.7910	79.10%
CYP inhibitory promiscuity	-	0.7254	72.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8226	82.26%
Carcinogenicity (trinary)	Warning	0.5712	57.12%
Eye corrosion	-	0.7685	76.85%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8057	80.57%
Skin corrosion	-	0.9662	96.62%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8504	85.04%
Micronuclear	+	0.6159	61.59%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.5745	57.45%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6652	66.52%
Acute Oral Toxicity (c)	III	0.7519	75.19%
Estrogen receptor binding	-	0.4833	48.33%
Androgen receptor binding	-	0.5235	52.35%
Thyroid receptor binding	-	0.7056	70.56%
Glucocorticoid receptor binding	-	0.8019	80.19%
Aromatase binding	-	0.7363	73.63%
PPAR gamma	-	0.6823	68.23%
Honey bee toxicity	-	0.9618	96.18%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.6465	64.65%

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	97.30%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.95%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.48%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.50%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.35%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.18%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.25%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.63%	99.23%

Plants that contains it

• Lonchocarpus castilloi

Cross-Links

• PubChem: 11607921
• LOTUS: LTS0112949
• wikiData: Q72445527