(3,3-Dimethyloxiran-2-yl)methyl 1,3-benzodioxole-5-carboxylate

Details

• Internal ID: 9814d886-5546-4665-9471-7ed432ad1ea0
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (3,3-dimethyloxiran-2-yl)methyl 1,3-benzodioxole-5-carboxylate
• SMILES (Canonical): CC1(C(O1)COC(=O)C2=CC3=C(C=C2)OCO3)C
• SMILES (Isomeric): CC1(C(O1)COC(=O)C2=CC3=C(C=C2)OCO3)C
• InChI: InChI=1S/C13H14O5/c1-13(2)11(18-13)6-15-12(14)8-3-4-9-10(5-8)17-7-16-9/h3-5,11H,6-7H2,1-2H3
• InChI Key: MNCWBEWAQSHYLH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 57.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 5
• 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	+	0.9835	98.35%
Caco-2	+	0.8247	82.47%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7300	73.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6569	65.69%
P-glycoprotein inhibitior	-	0.9222	92.22%
P-glycoprotein substrate	-	0.9506	95.06%
CYP3A4 substrate	-	0.5270	52.70%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.8561	85.61%
CYP3A4 inhibition	+	0.7409	74.09%
CYP2C9 inhibition	-	0.6396	63.96%
CYP2C19 inhibition	+	0.6925	69.25%
CYP2D6 inhibition	-	0.8304	83.04%
CYP1A2 inhibition	+	0.5598	55.98%
CYP2C8 inhibition	-	0.7166	71.66%
CYP inhibitory promiscuity	+	0.6866	68.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.4920	49.20%
Eye corrosion	-	0.9788	97.88%
Eye irritation	+	0.8517	85.17%
Skin irritation	-	0.7717	77.17%
Skin corrosion	-	0.9342	93.42%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6141	61.41%
Hepatotoxicity	+	0.5056	50.56%
skin sensitisation	+	0.5593	55.93%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6040	60.40%
Acute Oral Toxicity (c)	III	0.5006	50.06%
Estrogen receptor binding	+	0.7481	74.81%
Androgen receptor binding	+	0.5458	54.58%
Thyroid receptor binding	+	0.7019	70.19%
Glucocorticoid receptor binding	+	0.6663	66.63%
Aromatase binding	+	0.6427	64.27%
PPAR gamma	-	0.5534	55.34%
Honey bee toxicity	-	0.9496	94.96%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9410	94.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.84%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.06%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.42%	94.80%
CHEMBL2039	P27338	Monoamine oxidase B	94.22%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.46%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.97%	94.45%
CHEMBL4208	P20618	Proteasome component C5	91.43%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.81%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.13%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.49%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.73%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.36%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.25%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.73%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.15%	96.95%

Plants that contains it

• Trichocolea tomentella

Cross-Links

• PubChem: 163049394
• LOTUS: LTS0227879
• wikiData: Q105168286