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2(3H)-Furanone, dihydro-3,5-dimethyl-, cis-

Table of Contents

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 a6075af4-997e-483a-875d-174493451fc9
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name (3S,5R)-3,5-dimethyloxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C6H10O2/c1-4-3-5(2)8-6(4)7/h4-5H,3H2,1-2H3/t4-,5+/m0/s1
InChI Key IYJMJJJBGWGVKX-CRCLSJGQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C6H10O2
Molecular Weight 114.14 g/mol
Exact Mass 114.068079557 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.96
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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SCHEMBL5936338
DTXSID30480912
24405-07-0

2D Structure

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2D Structure of 2(3H)-Furanone, dihydro-3,5-dimethyl-, cis-

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 - 0.5648 56.48%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.8000 80.00%
Subcellular localzation Mitochondria 0.6593 65.93%
OATP2B1 inhibitior - 0.8512 85.12%
OATP1B1 inhibitior + 0.9600 96.00%
OATP1B3 inhibitior + 0.9636 96.36%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9420 94.20%
P-glycoprotein inhibitior - 0.9819 98.19%
P-glycoprotein substrate - 0.9546 95.46%
CYP3A4 substrate - 0.6718 67.18%
CYP2C9 substrate + 0.6131 61.31%
CYP2D6 substrate - 0.8625 86.25%
CYP3A4 inhibition - 0.9757 97.57%
CYP2C9 inhibition - 0.9526 95.26%
CYP2C19 inhibition - 0.8665 86.65%
CYP2D6 inhibition - 0.9635 96.35%
CYP1A2 inhibition - 0.8184 81.84%
CYP2C8 inhibition - 0.9966 99.66%
CYP inhibitory promiscuity - 0.9394 93.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8617 86.17%
Carcinogenicity (trinary) Non-required 0.5249 52.49%
Eye corrosion + 0.8396 83.96%
Eye irritation + 0.9914 99.14%
Skin irritation + 0.6132 61.32%
Skin corrosion - 0.8109 81.09%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8211 82.11%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.8250 82.50%
skin sensitisation + 0.5927 59.27%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity + 0.6832 68.32%
Acute Oral Toxicity (c) III 0.4791 47.91%
Estrogen receptor binding - 0.9185 91.85%
Androgen receptor binding - 0.7282 72.82%
Thyroid receptor binding - 0.9103 91.03%
Glucocorticoid receptor binding - 0.8988 89.88%
Aromatase binding - 0.8187 81.87%
PPAR gamma - 0.9189 91.89%
Honey bee toxicity - 0.8328 83.28%
Biodegradation + 0.9000 90.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.5888 58.88%

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 87.18% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.06% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.03% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 82.71% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.88% 99.23%

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.
There are no matching plants.

Cross-Links

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PubChem 12216757
LOTUS LTS0004961
wikiData Q82316045