3-Furanmethanol

Details

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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

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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 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.77
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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

2D Structure

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2D Structure of 3-Furanmethanol

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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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
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

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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.
Panax ginseng

Cross-Links

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PubChem 20449
NPASS NPC265461
LOTUS LTS0177881
wikiData Q72479668