Tetrahydrofurfuryl 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	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 Å²
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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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.