2,5-Furandimethanol

Details

• Internal ID: b4b8c6f1-260d-470d-b176-485bd5499bac
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: [5-(hydroxymethyl)furan-2-yl]methanol
• SMILES (Canonical): C1=C(OC(=C1)CO)CO
• SMILES (Isomeric): C1=C(OC(=C1)CO)CO
• InChI: InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2
• InChI Key: DSLRVRBSNLHVBH-UHFFFAOYSA-N
• Popularity: 238 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈O₃
• Molecular Weight: 128.13 g/mol
• Exact Mass: 128.047344113 g/mol
• Topological Polar Surface Area (TPSA): 53.60 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.26
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 1883-75-6
• Furan-2,5-diyldimethanol
• 2,5-Bis(hydroxymethyl)furan
• 5-(Hydroxymethyl)furfuryl Alcohol
• 5-(Hydroxymethyl)furfurylalcohol
• [5-(hydroxymethyl)furan-2-yl]methanol
• 2,5-furanylmethanol
• 2,5-Di(hydroxymethyl)furan
• 2,5-bis-hydroxymethylfuran
• MFCD00003253
• 2,5-dihydroxymethylfuran
• 4XE4JYN4G7
• CHEBI:59984
• NSC-40737
• NSC-524614
• furan-2,5-dimethanol
• NSC 40737
• [5-(hydroxymethyl)-2-furyl]methanol
• 2,5-Dihydroxymethyl-furane
• 2,5-Bis-(hydroxymethyl)-furane
• 5-(hydroxymethyl)-furfuryl alcohol
• (5-hydroxymethylfuran-2-yl)methanol
• EINECS 217-544-1
• NSC 524614
• furan 2,5-dimethanol
• 2,5-bishydroxymethylfuran
• FaRez 6305
• Epitope ID:136041
• UNII-4XE4JYN4G7
• (furan-2,5-diyl)dimethanol
• 2,5-Bis(hydroxylmethyl)furan
• 2,5-di-(Hydroxymethyl)furan
• SCHEMBL183551
• 2,5-bis-(hydroxymethyl)furan
• 5-Hydroxymethylfurfuryl alcohol
• CHEMBL4303433
• DTXSID2062036
• BCP14976
• NSC40737
• GEO-02495
• NSC524614
• AKOS006282605
• CS-W018568
• HY-W017782
• SB60896
• AC-22969
• PD053824
• SY030052
• TS-01680
• A4161
• AM20090102
• FT-0633892
• EN300-85888
• C20443
• Q4596786
• W-200189
• InChI=1/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H
• 2,5-Bis(hydroxymethyl)furan; 2,5-Di(hydroxymethyl)furan; 5-(hydroxymethyl)-furfuryl alcohol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9574	95.74%
Caco-2	+	0.5794	57.94%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7074	70.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9364	93.64%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9535	95.35%
P-glycoprotein inhibitior	-	0.9770	97.70%
P-glycoprotein substrate	-	0.9898	98.98%
CYP3A4 substrate	-	0.8382	83.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7354	73.54%
CYP3A4 inhibition	-	0.9693	96.93%
CYP2C9 inhibition	-	0.8098	80.98%
CYP2C19 inhibition	-	0.6098	60.98%
CYP2D6 inhibition	-	0.9533	95.33%
CYP1A2 inhibition	-	0.7676	76.76%
CYP2C8 inhibition	-	0.9679	96.79%
CYP inhibitory promiscuity	-	0.7023	70.23%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8117	81.17%
Carcinogenicity (trinary)	Danger	0.4987	49.87%
Eye corrosion	-	0.7231	72.31%
Eye irritation	+	0.9645	96.45%
Skin irritation	+	0.5537	55.37%
Skin corrosion	-	0.6047	60.47%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8387	83.87%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5076	50.76%
skin sensitisation	-	0.6627	66.27%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6614	66.14%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6810	68.10%
Acute Oral Toxicity (c)	III	0.6078	60.78%
Estrogen receptor binding	-	0.8036	80.36%
Androgen receptor binding	-	0.8471	84.71%
Thyroid receptor binding	-	0.8847	88.47%
Glucocorticoid receptor binding	-	0.7136	71.36%
Aromatase binding	-	0.7950	79.50%
PPAR gamma	-	0.5403	54.03%
Honey bee toxicity	-	0.9816	98.16%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.9019	90.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.21%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.07%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74663
• LOTUS: LTS0241784
• wikiData: Q4596786