Tetrahydrofurfuryl alcohol

Details

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Internal ID 7d1cd9da-d145-4b82-94d5-c47bee34ad5e
Taxonomy Organoheterocyclic compounds > Tetrahydrofurans
IUPAC Name oxolan-2-ylmethanol
SMILES (Canonical) C1CC(OC1)CO
SMILES (Isomeric) C1CC(OC1)CO
InChI InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2
InChI Key BSYVTEYKTMYBMK-UHFFFAOYSA-N
Popularity 718 references in papers

Physical and Chemical Properties

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Molecular Formula C5H10O2
Molecular Weight 102.13 g/mol
Exact Mass 102.068079557 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.16
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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97-99-4
(Tetrahydrofuran-2-yl)methanol
Tetrahydro-2-furanmethanol
oxolan-2-ylmethanol
THFA
2-Furanmethanol, tetrahydro-
Tetrahydro-2-furanylmethanol
QO Thfa
Furfuryl alcohol, tetrahydro-
Tetrahydro-2-furancarbinol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Tetrahydrofurfuryl alcohol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9658 96.58%
Caco-2 - 0.5140 51.40%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6340 63.40%
OATP2B1 inhibitior - 0.8456 84.56%
OATP1B1 inhibitior + 0.9666 96.66%
OATP1B3 inhibitior + 0.9488 94.88%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.9606 96.06%
P-glycoprotein inhibitior - 0.9877 98.77%
P-glycoprotein substrate - 0.9816 98.16%
CYP3A4 substrate - 0.7119 71.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6992 69.92%
CYP3A4 inhibition - 0.9860 98.60%
CYP2C9 inhibition - 0.7231 72.31%
CYP2C19 inhibition - 0.7418 74.18%
CYP2D6 inhibition - 0.9405 94.05%
CYP1A2 inhibition - 0.8541 85.41%
CYP2C8 inhibition - 0.9246 92.46%
CYP inhibitory promiscuity - 0.8629 86.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Danger 0.4848 48.48%
Eye corrosion + 0.7800 78.00%
Eye irritation + 0.9817 98.17%
Skin irritation + 0.8188 81.88%
Skin corrosion + 0.6194 61.94%
Ames mutagenesis - 0.8240 82.40%
Human Ether-a-go-go-Related Gene inhibition - 0.5936 59.36%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5803 58.03%
skin sensitisation - 0.7189 71.89%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.5788 57.88%
Acute Oral Toxicity (c) III 0.7841 78.41%
Estrogen receptor binding - 0.9126 91.26%
Androgen receptor binding - 0.9289 92.89%
Thyroid receptor binding - 0.8910 89.10%
Glucocorticoid receptor binding - 0.8717 87.17%
Aromatase binding - 0.8677 86.77%
PPAR gamma - 0.9232 92.32%
Honey bee toxicity - 0.9335 93.35%
Biodegradation + 0.8750 87.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.9515 95.15%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 92.34% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.83% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.36% 97.25%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 84.15% 94.29%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.06% 98.46%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.37% 89.67%
CHEMBL1075145 P55072 Transitional endoplasmic reticulum ATPase 81.14% 98.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.99% 99.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.90% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.28% 92.62%

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.
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera

Cross-Links

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PubChem 7360
NPASS NPC227267