2-Methyltetrahydrofuran

Details

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Internal ID f52accc2-9709-4e69-b8d5-0de4ebfd078d
Taxonomy Organoheterocyclic compounds > Tetrahydrofurans
IUPAC Name 2-methyloxolane
SMILES (Canonical) CC1CCCO1
SMILES (Isomeric) CC1CCCO1
InChI InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3
InChI Key JWUJQDFVADABEY-UHFFFAOYSA-N
Popularity 1,148 references in papers

Physical and Chemical Properties

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Molecular Formula C5H10O
Molecular Weight 86.13 g/mol
Exact Mass 86.073164938 g/mol
Topological Polar Surface Area (TPSA) 9.20 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.19
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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96-47-9
2-Methyloxolane
Tetrahydrosylvan
Tetrahydro-2-methylfuran
Furan, tetrahydro-2-methyl-
MTHF
FCD0VD8ALF
DTXSID9030258
NSC-2115
DTXCID7010258
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-Methyltetrahydrofuran

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 + 0.7581 75.81%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Lysosomes 0.5020 50.20%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.9701 97.01%
OATP1B3 inhibitior + 0.9534 95.34%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9705 97.05%
P-glycoprotein inhibitior - 0.9870 98.70%
P-glycoprotein substrate - 0.9681 96.81%
CYP3A4 substrate - 0.6599 65.99%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7368 73.68%
CYP3A4 inhibition - 0.9808 98.08%
CYP2C9 inhibition - 0.8731 87.31%
CYP2C19 inhibition - 0.7902 79.02%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.6229 62.29%
CYP2C8 inhibition - 0.9863 98.63%
CYP inhibitory promiscuity - 0.8481 84.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Warning 0.4337 43.37%
Eye corrosion + 0.9181 91.81%
Eye irritation + 0.9910 99.10%
Skin irritation + 0.8468 84.68%
Skin corrosion - 0.8962 89.62%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7472 74.72%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.8500 85.00%
skin sensitisation - 0.7354 73.54%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.7420 74.20%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity - 0.6025 60.25%
Acute Oral Toxicity (c) III 0.7696 76.96%
Estrogen receptor binding - 0.9037 90.37%
Androgen receptor binding - 0.9337 93.37%
Thyroid receptor binding - 0.8864 88.64%
Glucocorticoid receptor binding - 0.9178 91.78%
Aromatase binding - 0.9220 92.20%
PPAR gamma - 0.9125 91.25%
Honey bee toxicity - 0.9340 93.40%
Biodegradation + 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.6400 64.00%

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 89.38% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.30% 99.18%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.30% 98.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.16% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.10% 97.25%

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.
Coffea arabica
Theobroma cacao

Cross-Links

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PubChem 7301
LOTUS LTS0211573
wikiData Q209444