Furfuryl alcohol

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	eda23815-d84d-4856-9d72-93987c7d5ba5
Taxonomy	Organoheterocyclic compounds > Heteroaromatic compounds
IUPAC Name	furan-2-ylmethanol
SMILES (Canonical)	C1=COC(=C1)CO
SMILES (Isomeric)	C1=COC(=C1)CO
InChI	InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChI Key	XPFVYQJUAUNWIW-UHFFFAOYSA-N
Popularity	4,711 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₆O₂
Molecular Weight	98.10 g/mol
Exact Mass	98.036779430 g/mol
Topological Polar Surface Area (TPSA)	33.40 Å²
XlogP	0.30
Atomic LogP (AlogP)	0.77
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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98-00-0

2-Furanmethanol

2-Furylmethanol

furan-2-ylmethanol

2-Furancarbinol

Furfural alcohol

2-Furylcarbinol

2-Furanylmethanol

Furfuranol

2-Furfuryl alcohol

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	+	0.9872	98.72%
Caco-2	+	0.8224	82.24%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6026	60.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9591	95.91%
P-glycoprotein inhibitior	-	0.9854	98.54%
P-glycoprotein substrate	-	0.9886	98.86%
CYP3A4 substrate	-	0.7979	79.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7354	73.54%
CYP3A4 inhibition	-	0.9853	98.53%
CYP2C9 inhibition	-	0.8558	85.58%
CYP2C19 inhibition	-	0.6408	64.08%
CYP2D6 inhibition	-	0.9452	94.52%
CYP1A2 inhibition	-	0.5642	56.42%
CYP2C8 inhibition	-	0.9594	95.94%
CYP inhibitory promiscuity	-	0.7538	75.38%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8017	80.17%
Carcinogenicity (trinary)	Danger	0.7250	72.50%
Eye corrosion	+	0.7252	72.52%
Eye irritation	+	0.9749	97.49%
Skin irritation	+	0.8623	86.23%
Skin corrosion	+	0.6019	60.19%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7952	79.52%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	-	0.5424	54.24%
skin sensitisation	+	0.5845	58.45%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5573	55.73%
Acute Oral Toxicity (c)	II	0.7493	74.93%
Estrogen receptor binding	-	0.8916	89.16%
Androgen receptor binding	-	0.8933	89.33%
Thyroid receptor binding	-	0.8967	89.67%
Glucocorticoid receptor binding	-	0.8116	81.16%
Aromatase binding	-	0.7954	79.54%
PPAR gamma	-	0.7210	72.10%
Honey bee toxicity	-	0.9869	98.69%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.9646	96.46%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.94%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.85%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.22%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	80.73%	94.73%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.40%	89.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Castanopsis cuspidata

Cichorium endivia

Curcuma longa

Etlingera elatior