2-Benzylfuran

Details

• Internal ID: da862d34-06b4-40fc-8f4b-d796c33a771d
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2-benzylfuran
• InChI: InChI=1S/C11H10O/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-8H,9H2
• InChI Key: MLRBNIXMTWSDJU-UHFFFAOYSA-N
• Popularity: 30 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O
• Molecular Weight: 158.20 g/mol
• Exact Mass: 158.073164938 g/mol
• Topological Polar Surface Area (TPSA): 13.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 37542-92-0
• benzylfuran
• SCHEMBL596315
• AKOS040806422

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.9346	93.46%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4905	49.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9036	90.36%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8294	82.94%
P-glycoprotein inhibitior	-	0.9763	97.63%
P-glycoprotein substrate	-	0.9807	98.07%
CYP3A4 substrate	-	0.7253	72.53%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	+	0.3756	37.56%
CYP3A4 inhibition	-	0.9493	94.93%
CYP2C9 inhibition	-	0.7935	79.35%
CYP2C19 inhibition	+	0.7434	74.34%
CYP2D6 inhibition	-	0.8802	88.02%
CYP1A2 inhibition	+	0.6409	64.09%
CYP2C8 inhibition	-	0.7814	78.14%
CYP inhibitory promiscuity	+	0.6649	66.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6836	68.36%
Carcinogenicity (trinary)	Warning	0.5004	50.04%
Eye corrosion	+	0.7777	77.77%
Eye irritation	+	0.9902	99.02%
Skin irritation	+	0.8771	87.71%
Skin corrosion	-	0.7411	74.11%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6726	67.26%
Micronuclear	-	0.6915	69.15%
Hepatotoxicity	+	0.5307	53.07%
skin sensitisation	+	0.7926	79.26%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.5085	50.85%
Acute Oral Toxicity (c)	III	0.7414	74.14%
Estrogen receptor binding	+	0.5749	57.49%
Androgen receptor binding	-	0.7950	79.50%
Thyroid receptor binding	-	0.7665	76.65%
Glucocorticoid receptor binding	-	0.6945	69.45%
Aromatase binding	+	0.7288	72.88%
PPAR gamma	-	0.5556	55.56%
Honey bee toxicity	-	0.9127	91.27%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	-	0.6114	61.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.05%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.80%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.18%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.16%	90.17%
CHEMBL2581	P07339	Cathepsin D	83.35%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.69%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.99%	86.33%

Plants that contains it

• Polygala senega

Cross-Links

• PubChem: 12200729
• LOTUS: LTS0145001
• wikiData: Q104375903