5-Hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one

Details

• Internal ID: 38036745-3293-49ad-9562-ea56783b6df2
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
• InChI: InChI=1S/C7H10O3/c1-3-2-4(8)6-7(10-6)5(3)9/h3-4,6-8H,2H2,1H3
• InChI Key: PISNTDRJPKNUJM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀O₃
• Molecular Weight: 142.15 g/mol
• Exact Mass: 142.062994177 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.28
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	-	0.6513	65.13%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5428	54.28%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9277	92.77%
OATP1B3 inhibitior	+	0.9715	97.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9573	95.73%
P-glycoprotein inhibitior	-	0.9742	97.42%
P-glycoprotein substrate	-	0.9476	94.76%
CYP3A4 substrate	-	0.5737	57.37%
CYP2C9 substrate	-	0.8125	81.25%
CYP2D6 substrate	-	0.7605	76.05%
CYP3A4 inhibition	-	0.9527	95.27%
CYP2C9 inhibition	-	0.9691	96.91%
CYP2C19 inhibition	-	0.8447	84.47%
CYP2D6 inhibition	-	0.9540	95.40%
CYP1A2 inhibition	-	0.8303	83.03%
CYP2C8 inhibition	-	0.9915	99.15%
CYP inhibitory promiscuity	-	0.9860	98.60%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6033	60.33%
Eye corrosion	-	0.8144	81.44%
Eye irritation	+	0.7160	71.60%
Skin irritation	+	0.6645	66.45%
Skin corrosion	-	0.8148	81.48%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8551	85.51%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.7797	77.97%
skin sensitisation	-	0.6285	62.85%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6634	66.34%
Acute Oral Toxicity (c)	III	0.4578	45.78%
Estrogen receptor binding	-	0.7856	78.56%
Androgen receptor binding	-	0.6571	65.71%
Thyroid receptor binding	-	0.8014	80.14%
Glucocorticoid receptor binding	-	0.8439	84.39%
Aromatase binding	-	0.8774	87.74%
PPAR gamma	-	0.7930	79.30%
Honey bee toxicity	-	0.9038	90.38%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.7718	77.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.57%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.67%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.32%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.78%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.11%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.65%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.76%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.70%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.84%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.41%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.52%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76373676
• LOTUS: LTS0071739
• wikiData: Q104194885