Dioxolide B

Details

• Internal ID: 8d661bc0-4d9d-41e8-b3e9-0c619372c8d2
• Taxonomy: Organoheterocyclic compounds > Dioxolanes > 1,3-dioxolanes
• IUPAC Name: [(2S,3aR)-5-carbamoyl-3a,4-dihydro-1,3-benzodioxol-2-yl]methyl acetate
• InChI: InChI=1S/C11H13NO5/c1-6(13)15-5-10-16-8-3-2-7(11(12)14)4-9(8)17-10/h2-3,9-10H,4-5H2,1H3,(H2,12,14)/t9-,10-/m1/s1
• InChI Key: SNTNLZPQLRPWCA-NXEZZACHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₅
• Molecular Weight: 239.22 g/mol
• Exact Mass: 239.07937252 g/mol
• Topological Polar Surface Area (TPSA): 87.90 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.01
• H-Bond Acceptor: 5
• 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	+	0.9959	99.59%
Caco-2	+	0.6292	62.92%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6780	67.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9515	95.15%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.7818	78.18%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7933	79.33%
P-glycoprotein inhibitior	-	0.9377	93.77%
P-glycoprotein substrate	-	0.8517	85.17%
CYP3A4 substrate	-	0.5168	51.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8907	89.07%
CYP3A4 inhibition	-	0.8993	89.93%
CYP2C9 inhibition	-	0.6218	62.18%
CYP2C19 inhibition	-	0.6605	66.05%
CYP2D6 inhibition	-	0.8883	88.83%
CYP1A2 inhibition	-	0.5381	53.81%
CYP2C8 inhibition	-	0.8945	89.45%
CYP inhibitory promiscuity	-	0.6232	62.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5878	58.78%
Eye corrosion	-	0.9759	97.59%
Eye irritation	-	0.6786	67.86%
Skin irritation	-	0.7520	75.20%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5743	57.43%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.6213	62.13%
skin sensitisation	-	0.8088	80.88%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4923	49.23%
Acute Oral Toxicity (c)	III	0.6614	66.14%
Estrogen receptor binding	+	0.6491	64.91%
Androgen receptor binding	-	0.5901	59.01%
Thyroid receptor binding	-	0.5865	58.65%
Glucocorticoid receptor binding	-	0.7359	73.59%
Aromatase binding	-	0.6278	62.78%
PPAR gamma	-	0.6700	67.00%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.8215	82.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.73%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.74%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.32%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.13%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.12%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.99%	96.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.47%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.31%	95.56%
CHEMBL2581	P07339	Cathepsin D	80.21%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586450
• LOTUS: LTS0215653
• wikiData: Q77506711