5-Methylfurfural

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	393ec854-03b2-4680-ac43-cceaa7d5f118
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
IUPAC Name	5-methylfuran-2-carbaldehyde
SMILES (Canonical)	CC1=CC=C(O1)C=O
SMILES (Isomeric)	CC1=CC=C(O1)C=O
InChI	InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChI Key	OUDFNZMQXZILJD-UHFFFAOYSA-N
Popularity	721 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₆O₂
Molecular Weight	110.11 g/mol
Exact Mass	110.036779430 g/mol
Topological Polar Surface Area (TPSA)	30.20 Å²
XlogP	0.70
Atomic LogP (AlogP)	1.40
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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5-Methylfuran-2-carbaldehyde

5-Methyl-2-furaldehyde

5-Methyl-2-furfural

2-Furancarboxaldehyde, 5-methyl-

5-Methyl-2-furancarboxaldehyde

5-methyl-2-furancarbaldehyde

CCRIS 2921

5-Methyl-2-furanaldehyde

5-MethyIfurfural

EINECS 210-622-6

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8252	82.52%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6252	62.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.9682	96.82%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9546	95.46%
P-glycoprotein inhibitior	-	0.9839	98.39%
P-glycoprotein substrate	-	0.9852	98.52%
CYP3A4 substrate	-	0.7051	70.51%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.8046	80.46%
CYP3A4 inhibition	-	0.9788	97.88%
CYP2C9 inhibition	-	0.9079	90.79%
CYP2C19 inhibition	-	0.7016	70.16%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	+	0.5718	57.18%
CYP2C8 inhibition	-	0.9720	97.20%
CYP inhibitory promiscuity	-	0.6784	67.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7117	71.17%
Carcinogenicity (trinary)	Warning	0.5567	55.67%
Eye corrosion	+	0.9742	97.42%
Eye irritation	+	0.9936	99.36%
Skin irritation	+	0.8700	87.00%
Skin corrosion	-	0.5881	58.81%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7523	75.23%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.7814	78.14%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6477	64.77%
Acute Oral Toxicity (c)	III	0.8556	85.56%
Estrogen receptor binding	-	0.9643	96.43%
Androgen receptor binding	-	0.9207	92.07%
Thyroid receptor binding	-	0.9078	90.78%
Glucocorticoid receptor binding	-	0.9008	90.08%
Aromatase binding	-	0.9194	91.94%
PPAR gamma	-	0.9039	90.39%
Honey bee toxicity	-	0.9575	95.75%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.7964	79.64%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.98%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.41%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.59%	90.24%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.80%	94.80%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.75%	93.65%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Atractylodes macrocephala