1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one

Details

• Internal ID: 27565999-552c-4517-8af6-0b8cf0d6a8b7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one
• SMILES (Canonical): CC1(C(O1)C(=O)C(C)(C)C=C)C
• SMILES (Isomeric): CC1([C@H](O1)C(=O)C(C)(C)C=C)C
• InChI: InChI=1S/C10H16O2/c1-6-9(2,3)7(11)8-10(4,5)12-8/h6,8H,1H2,2-5H3/t8-/m1/s1
• InChI Key: VDWHYKNCKVKWIG-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	-	0.5871	58.71%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5918	59.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9276	92.76%
OATP1B3 inhibitior	+	0.9625	96.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9731	97.31%
P-glycoprotein inhibitior	-	0.9666	96.66%
P-glycoprotein substrate	-	0.9830	98.30%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8391	83.91%
CYP3A4 inhibition	-	0.8687	86.87%
CYP2C9 inhibition	-	0.7223	72.23%
CYP2C19 inhibition	-	0.5605	56.05%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.5706	57.06%
CYP2C8 inhibition	-	0.9137	91.37%
CYP inhibitory promiscuity	-	0.7640	76.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6228	62.28%
Carcinogenicity (trinary)	Non-required	0.6321	63.21%
Eye corrosion	+	0.4475	44.75%
Eye irritation	+	0.9029	90.29%
Skin irritation	+	0.6226	62.26%
Skin corrosion	-	0.8430	84.30%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5668	56.68%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.8113	81.13%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.8390	83.90%
Nephrotoxicity	+	0.6470	64.70%
Acute Oral Toxicity (c)	III	0.7749	77.49%
Estrogen receptor binding	-	0.7228	72.28%
Androgen receptor binding	-	0.6819	68.19%
Thyroid receptor binding	-	0.7586	75.86%
Glucocorticoid receptor binding	-	0.9140	91.40%
Aromatase binding	-	0.6199	61.99%
PPAR gamma	-	0.9115	91.15%
Honey bee toxicity	-	0.8319	83.19%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.6773	67.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.74%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.73%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.43%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.00%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	84.81%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	83.37%	94.73%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.21%	82.05%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.06%	90.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.99%	96.95%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 163189390
• LOTUS: LTS0041545
• wikiData: Q105284408