4-Hydroxy-5-methyl-3-(2-methylbutyl)oxolan-2-one

Details

• Internal ID: 470a19bd-01a6-4afb-96d3-e4d5286592fb
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4-hydroxy-5-methyl-3-(2-methylbutyl)oxolan-2-one
• SMILES (Canonical): CCC(C)CC1C(C(OC1=O)C)O
• SMILES (Isomeric): CCC(C)CC1C(C(OC1=O)C)O
• InChI: InChI=1S/C10H18O3/c1-4-6(2)5-8-9(11)7(3)13-10(8)12/h6-9,11H,4-5H2,1-3H3
• InChI Key: XLTJPTCOHHVWLA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	+	0.5793	57.93%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5903	59.03%
OATP2B1 inhibitior	-	0.8404	84.04%
OATP1B1 inhibitior	+	0.8778	87.78%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8693	86.93%
P-glycoprotein inhibitior	-	0.9467	94.67%
P-glycoprotein substrate	-	0.8974	89.74%
CYP3A4 substrate	-	0.6358	63.58%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8546	85.46%
CYP3A4 inhibition	-	0.8910	89.10%
CYP2C9 inhibition	-	0.8347	83.47%
CYP2C19 inhibition	-	0.7939	79.39%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.7398	73.98%
CYP2C8 inhibition	-	0.9912	99.12%
CYP inhibitory promiscuity	-	0.8975	89.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5653	56.53%
Eye corrosion	-	0.8854	88.54%
Eye irritation	-	0.5977	59.77%
Skin irritation	-	0.5636	56.36%
Skin corrosion	-	0.8189	81.89%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7752	77.52%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.5676	56.76%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4516	45.16%
Acute Oral Toxicity (c)	III	0.6466	64.66%
Estrogen receptor binding	-	0.8325	83.25%
Androgen receptor binding	-	0.6122	61.22%
Thyroid receptor binding	-	0.6914	69.14%
Glucocorticoid receptor binding	-	0.8534	85.34%
Aromatase binding	-	0.9218	92.18%
PPAR gamma	-	0.8813	88.13%
Honey bee toxicity	-	0.9222	92.22%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.8392	83.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.32%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.23%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.42%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.66%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.76%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	80.67%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85303672
• LOTUS: LTS0170889
• wikiData: Q104201115