3-Butyldihydrofuran-2(3H)-one

Details

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Internal ID d83aa2ab-4afe-4cc9-a293-676abafc4280
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name 3-butyloxolan-2-one
SMILES (Canonical) CCCCC1CCOC1=O
SMILES (Isomeric) CCCCC1CCOC1=O
InChI InChI=1S/C8H14O2/c1-2-3-4-7-5-6-10-8(7)9/h7H,2-6H2,1H3
InChI Key GNGUMAGSNTVFLB-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C8H14O2
Molecular Weight 142.20 g/mol
Exact Mass 142.099379685 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.74
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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3-butyloxolan-2-one
19340-56-8
EINECS 242-973-6
3-Butyltetrahydrofuran-2-one
gama-octalactone
CHEMBL455439
SCHEMBL11599928
DTXSID90941019
GNGUMAGSNTVFLB-UHFFFAOYSA-N
2(3H)-Furanone, 3-butyldihydro-
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-Butyldihydrofuran-2(3H)-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7861 78.61%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5351 53.51%
OATP2B1 inhibitior - 0.8292 82.92%
OATP1B1 inhibitior + 0.9496 94.96%
OATP1B3 inhibitior + 0.9504 95.04%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.9449 94.49%
P-glycoprotein inhibitior - 0.9874 98.74%
P-glycoprotein substrate - 0.8781 87.81%
CYP3A4 substrate - 0.6242 62.42%
CYP2C9 substrate + 0.6168 61.68%
CYP2D6 substrate - 0.8637 86.37%
CYP3A4 inhibition - 0.9383 93.83%
CYP2C9 inhibition - 0.8512 85.12%
CYP2C19 inhibition - 0.7334 73.34%
CYP2D6 inhibition - 0.9298 92.98%
CYP1A2 inhibition - 0.6287 62.87%
CYP2C8 inhibition - 0.9493 94.93%
CYP inhibitory promiscuity - 0.9272 92.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6824 68.24%
Eye corrosion + 0.5975 59.75%
Eye irritation + 0.9873 98.73%
Skin irritation + 0.6197 61.97%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5675 56.75%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.7494 74.94%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity - 0.8431 84.31%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity + 0.6281 62.81%
Acute Oral Toxicity (c) III 0.8269 82.69%
Estrogen receptor binding - 0.8781 87.81%
Androgen receptor binding - 0.5124 51.24%
Thyroid receptor binding - 0.8856 88.56%
Glucocorticoid receptor binding - 0.8933 89.33%
Aromatase binding - 0.9002 90.02%
PPAR gamma - 0.8961 89.61%
Honey bee toxicity - 0.9824 98.24%
Biodegradation + 0.8500 85.00%
Crustacea aquatic toxicity + 0.5448 54.48%
Fish aquatic toxicity + 0.9381 93.81%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.85% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.84% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.15% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.09% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.09% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.60% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.09% 99.17%

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.
Schisandra chinensis

Cross-Links

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PubChem 86852
NPASS NPC282440