2-Methylfuran

Details

• Internal ID: 4dc1c8bd-cecd-4dd1-81a0-40c4d3873239
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-methylfuran
• SMILES (Canonical): CC1=CC=CO1
• SMILES (Isomeric): CC1=CC=CO1
• InChI: InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
• InChI Key: VQKFNUFAXTZWDK-UHFFFAOYSA-N
• Popularity: 2,348 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₆O
• Molecular Weight: 82.10 g/mol
• Exact Mass: 82.041864811 g/mol
• Topological Polar Surface Area (TPSA): 13.10 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 534-22-5
• Silvan
• Methylfuran
• Sylvan
• 2-Methyl furan
• 5-Methylfuran
• Furan, 2-methyl-
• alpha-Methylfuran
• Furan, methyl-
• .alpha.-Methylfuran
• 2-METHYL-FURAN
• Silvan [Czech]
• Methyl furan
• CCRIS 2920
• NSC 3707
• EINECS 208-594-5
• UN2301
• BRN 0103733
• UNII-51O3BGW3F2
• AI3-24245
• 51O3BGW3F2
• DTXSID9025611
• CHEBI:88912
• NSC-3707
• EINECS 248-253-8
• 2-Methylfuran-d3
• 27137-41-3
• WLN: T5OJ B1
• 2-METHYLFURAN-D6
• 5-17-01-00322 (Beilstein Handbook Reference)
• 25301-08-0
• 2methylfuran
• 2-methylfurane
• alpha -Methylfuran
• Methylfuran, 2-
• Methylfuran (DOT)
• Furano, 2-metil-
• MFCD00003248
• 2-Methylfuran, 99%, FG
• 2-METHYLFURAN [FHFI]
• DTXCID405611
• CHEMBL1445555
• FEMA NO. 4179
• NSC3707
• NSC5211
• 2-Methylfuran (ACD/Name 4.0)
• 2-Methylfuran, analytical standard
• AMY11051
• NSC-5211
• Tox21_200203
• LS-197
• NA2301
• STL264121
• AKOS000120176
• UN 2301
• NCGC00091686-01
• NCGC00091686-02
• NCGC00257757-01
• CAS-534-22-5
• FT-0613043
• FT-0671789
• M0226
• 2-Methylfuran [UN2301] [Flammable liquid]
• 2-Methylfuran 100 microg/mL in Acetonitrile
• 2-Methylfuran, >=98%, stabilized with BHT
• EN300-19054
• 2-Methylfuran [UN2301] [Flammable liquid]
• A829577
• Q209438
• J-510050
• F0001-1386
• InChI=1/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H
• Z104472456
• 2-Methylfuran, contains 200-400 BHT as stabilizer, 99%

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.8493	84.93%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.4528	45.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9521	95.21%
OATP1B3 inhibitior	+	0.9717	97.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9423	94.23%
P-glycoprotein inhibitior	-	0.9862	98.62%
P-glycoprotein substrate	-	0.9896	98.96%
CYP3A4 substrate	-	0.7483	74.83%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7610	76.10%
CYP3A4 inhibition	-	0.9837	98.37%
CYP2C9 inhibition	-	0.9139	91.39%
CYP2C19 inhibition	-	0.7155	71.55%
CYP2D6 inhibition	-	0.9354	93.54%
CYP1A2 inhibition	-	0.5563	55.63%
CYP2C8 inhibition	-	0.9618	96.18%
CYP inhibitory promiscuity	-	0.6014	60.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6817	68.17%
Carcinogenicity (trinary)	Warning	0.5327	53.27%
Eye corrosion	+	0.9779	97.79%
Eye irritation	+	0.9953	99.53%
Skin irritation	+	0.8689	86.89%
Skin corrosion	-	0.7442	74.42%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7498	74.98%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6573	65.73%
skin sensitisation	+	0.6072	60.72%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6274	62.74%
Acute Oral Toxicity (c)	III	0.4834	48.34%
Estrogen receptor binding	-	0.9489	94.89%
Androgen receptor binding	-	0.9403	94.03%
Thyroid receptor binding	-	0.9139	91.39%
Glucocorticoid receptor binding	-	0.8633	86.33%
Aromatase binding	-	0.9286	92.86%
PPAR gamma	-	0.9158	91.58%
Honey bee toxicity	-	0.9742	97.42%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	-	0.7842	78.42%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	3.2 nM; 3.2 nM	Potency; Potency	via CMAUP; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	89.69%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.21%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.03%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	83.88%	91.49%

Plants that contains it

• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Capsicum annuum
• Citrus hystrix
• Coffea arabica
• Gossypium herbaceum
• Panax ginseng
• Prunus mume
• Senna alexandrina
• Tamarindus indica
• Vitis rotundifolia

Cross-Links

• PubChem: 10797
• NPASS: NPC146316
• ChEMBL: CHEMBL1445555
• LOTUS: LTS0020613
• wikiData: Q209438