3-Methylfuran

Details

• Internal ID: 6e35408c-79a1-49dd-8706-b8fef3dbddf1
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 3-methylfuran
• SMILES (Canonical): CC1=COC=C1
• SMILES (Isomeric): CC1=COC=C1
• InChI: InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3
• InChI Key: KJRRQXYWFQKJIP-UHFFFAOYSA-N
• Popularity: 207 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: 1.40
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 930-27-8
• DTXSID10239228
• 5R72A0440N
• NSC-346905
• CHEBI:172946
• RefChem:94899
• DTXCID30161719
• 618-895-7
• Furan, 3-methyl-
• 3-methylfurane
• 3-methylfuran (stabilized with hq)
• MFCD00060134
• 3-Methylfuran (stabilised with Hydroquinone)
• NSC 346905
• BRN 0104217
• 4-methylfuran
• UNII-5R72A0440N
• 3-methyl-furan
• 3-Methylfuran, AldrichCPR
• SCHEMBL5256
• SCHEMBL33265
• SCHEMBL37617
• 5-17-01-00330 (Beilstein Handbook Reference)
• SCHEMBL209449
• SCHEMBL451942
• SCHEMBL737695
• SCHEMBL6364075
• GEO-01834
• MSK001782
• NSC346905
• AKOS005255084
• GS-0656
• 3-Methylfuran 100 microg/mL in Methanol
• DB-016017
• M0939
• NS00039517
• EN300-88698
• W18310
• F005088
• Q21099678
• InChI=1/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.9102	91.02%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.4836	48.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9195	91.95%
OATP1B3 inhibitior	+	0.9698	96.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9180	91.80%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9865	98.65%
CYP3A4 substrate	-	0.7536	75.36%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7610	76.10%
CYP3A4 inhibition	-	0.9850	98.50%
CYP2C9 inhibition	-	0.9066	90.66%
CYP2C19 inhibition	-	0.7998	79.98%
CYP2D6 inhibition	-	0.9316	93.16%
CYP1A2 inhibition	-	0.6533	65.33%
CYP2C8 inhibition	-	0.9607	96.07%
CYP inhibitory promiscuity	-	0.7186	71.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6417	64.17%
Carcinogenicity (trinary)	Warning	0.4606	46.06%
Eye corrosion	+	0.9924	99.24%
Eye irritation	+	0.9919	99.19%
Skin irritation	+	0.8916	89.16%
Skin corrosion	-	0.6193	61.93%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7962	79.62%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	+	0.6844	68.44%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5624	56.24%
Acute Oral Toxicity (c)	III	0.7326	73.26%
Estrogen receptor binding	-	0.9560	95.60%
Androgen receptor binding	-	0.9141	91.41%
Thyroid receptor binding	-	0.8831	88.31%
Glucocorticoid receptor binding	-	0.9106	91.06%
Aromatase binding	-	0.8445	84.45%
PPAR gamma	-	0.8916	89.16%
Honey bee toxicity	-	0.9761	97.61%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	-	0.6325	63.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	88.12%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.64%	93.65%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.84%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.38%	95.56%

Plants that contains it

• Croton megalocarpus

Cross-Links

• PubChem: 13587
• LOTUS: LTS0124206
• wikiData: Q21099678