2-(2-hydroxypropan-2-yl)-5-methyl-3,4-dihydro-2H-oxepin-7-one

Details

• Internal ID: 974a8980-ad0f-476e-99c1-86928b839425
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2-(2-hydroxypropan-2-yl)-5-methyl-3,4-dihydro-2H-oxepin-7-one
• InChI: InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3
• InChI Key: ICSVRXLISHBJRU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9742	97.42%
Caco-2	+	0.8034	80.34%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6668	66.68%
OATP2B1 inhibitior	-	0.8441	84.41%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9531	95.31%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9576	95.76%
P-glycoprotein inhibitior	-	0.9656	96.56%
P-glycoprotein substrate	-	0.9435	94.35%
CYP3A4 substrate	-	0.5502	55.02%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.9078	90.78%
CYP3A4 inhibition	-	0.9165	91.65%
CYP2C9 inhibition	-	0.7243	72.43%
CYP2C19 inhibition	-	0.7190	71.90%
CYP2D6 inhibition	-	0.9112	91.12%
CYP1A2 inhibition	-	0.6527	65.27%
CYP2C8 inhibition	-	0.9447	94.47%
CYP inhibitory promiscuity	-	0.9449	94.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8643	86.43%
Carcinogenicity (trinary)	Non-required	0.5590	55.90%
Eye corrosion	-	0.9416	94.16%
Eye irritation	-	0.5309	53.09%
Skin irritation	+	0.5909	59.09%
Skin corrosion	-	0.8524	85.24%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7589	75.89%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.7388	73.88%
skin sensitisation	+	0.5772	57.72%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5275	52.75%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6961	69.61%
Acute Oral Toxicity (c)	III	0.6006	60.06%
Estrogen receptor binding	-	0.8031	80.31%
Androgen receptor binding	-	0.7426	74.26%
Thyroid receptor binding	-	0.8593	85.93%
Glucocorticoid receptor binding	-	0.8164	81.64%
Aromatase binding	-	0.9204	92.04%
PPAR gamma	-	0.6153	61.53%
Honey bee toxicity	-	0.9611	96.11%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7542	75.42%

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	94.25%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	92.17%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.47%	99.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.31%	90.93%
CHEMBL2581	P07339	Cathepsin D	87.09%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.05%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.97%	89.00%
CHEMBL1871	P10275	Androgen Receptor	84.12%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.06%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.08%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.14%	93.04%

Plants that contains it

• Litsea cubeba

Cross-Links

• PubChem: 72189091
• LOTUS: LTS0231336
• wikiData: Q105111146