3-Furanmethanol

Details

• Internal ID: 44ad1bd9-36eb-4b96-8753-f4d93c5ede2c
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: furan-3-ylmethanol
• SMILES (Canonical): C1=COC=C1CO
• SMILES (Isomeric): C1=COC=C1CO
• InChI: InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
• InChI Key: STJIISDMSMJQQK-UHFFFAOYSA-N
• Popularity: 47 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₆O₂
• Molecular Weight: 98.10 g/mol
• Exact Mass: 98.036779430 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.77
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 4412-91-3
• Furan-3-methanol
• furan-3-ylmethanol
• 3-Furylmethanol
• 3-(Hydroxymethyl)furan
• 3-HYDROXYMETHYLFURAN
• 3-Furfuryl alcohol
• Furan-3-yl-methanol
• 3-Furancarbinol
• 3-Furylcarbinol
• furano-3-metanol
• furanne-3-methanol
• (furan-3-yl)methanol
• MFCD00005352
• 6E4MK4DV6C
• EINECS 224-570-7
• 3-(hydroxymethyl)-furan
• 3-furan methanol
• 3-furanylmethanol
• 3-Furyl Alcohol
• (3-furyl)carbinol
• 3-Furylmethanol #
• furanne-3-m?thanol
• ?3-FURANMETHANOL
• Furan-3-methanol, 99%
• UNII-6E4MK4DV6C
• CHEMBL440914
• DTXSID70196045
• STR02020
• GEO-01444
• AKOS005174964
• AM85772
• CS-W007708
• HY-W007708
• SB61307
• BP-10475
• PD158253
• SY033055
• F0360
• FT-0615763
• FT-0668903
• EN300-50082
• 1,4-Androstadien-3,17-dione17-ethyleneketal
• A826496
• AE-641/00180028
• J-640069
• W-200375
• Z397587426
• InChI=1/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.8802	88.02%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4293	42.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8180	81.80%
OATP1B3 inhibitior	+	0.9611	96.11%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9252	92.52%
P-glycoprotein inhibitior	-	0.9854	98.54%
P-glycoprotein substrate	-	0.9879	98.79%
CYP3A4 substrate	-	0.7708	77.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7354	73.54%
CYP3A4 inhibition	-	0.9861	98.61%
CYP2C9 inhibition	-	0.9058	90.58%
CYP2C19 inhibition	-	0.6538	65.38%
CYP2D6 inhibition	-	0.9271	92.71%
CYP1A2 inhibition	-	0.6065	60.65%
CYP2C8 inhibition	-	0.9324	93.24%
CYP inhibitory promiscuity	-	0.8140	81.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Danger	0.5738	57.38%
Eye corrosion	+	0.8537	85.37%
Eye irritation	+	0.9892	98.92%
Skin irritation	+	0.8683	86.83%
Skin corrosion	-	0.5284	52.84%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8400	84.00%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5676	56.76%
skin sensitisation	-	0.6686	66.86%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6329	63.29%
Acute Oral Toxicity (c)	II	0.4741	47.41%
Estrogen receptor binding	-	0.9156	91.56%
Androgen receptor binding	-	0.8755	87.55%
Thyroid receptor binding	-	0.8996	89.96%
Glucocorticoid receptor binding	-	0.8834	88.34%
Aromatase binding	-	0.7845	78.45%
PPAR gamma	-	0.8853	88.53%
Honey bee toxicity	-	0.9609	96.09%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.8541	85.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.71%	94.45%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 20449
• NPASS: NPC265461
• LOTUS: LTS0177881
• wikiData: Q72479668