Dehydrodioxolide B

Details

• Internal ID: f08c7b76-3b73-41d5-b361-56ef138cf206
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: [(2R)-5-carbamoyl-1,3-benzodioxol-2-yl]methyl acetate
• InChI: InChI=1S/C11H11NO5/c1-6(13)15-5-10-16-8-3-2-7(11(12)14)4-9(8)17-10/h2-4,10H,5H2,1H3,(H2,12,14)/t10-/m1/s1
• InChI Key: PPCZISNITVVAIO-SNVBAGLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁NO₅
• Molecular Weight: 237.21 g/mol
• Exact Mass: 237.06372245 g/mol
• Topological Polar Surface Area (TPSA): 87.90 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.45
• 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	+	0.9924	99.24%
Caco-2	+	0.6801	68.01%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5858	58.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9503	95.03%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7232	72.32%
P-glycoprotein inhibitior	-	0.9394	93.94%
P-glycoprotein substrate	-	0.9181	91.81%
CYP3A4 substrate	-	0.6163	61.63%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.8749	87.49%
CYP3A4 inhibition	-	0.8952	89.52%
CYP2C9 inhibition	-	0.6178	61.78%
CYP2C19 inhibition	-	0.5883	58.83%
CYP2D6 inhibition	-	0.9146	91.46%
CYP1A2 inhibition	+	0.7090	70.90%
CYP2C8 inhibition	-	0.8050	80.50%
CYP inhibitory promiscuity	-	0.6109	61.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5158	51.58%
Eye corrosion	-	0.9840	98.40%
Eye irritation	+	0.7405	74.05%
Skin irritation	-	0.7442	74.42%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6217	62.17%
Micronuclear	+	0.6281	62.81%
Hepatotoxicity	-	0.6141	61.41%
skin sensitisation	-	0.7780	77.80%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5788	57.88%
Acute Oral Toxicity (c)	III	0.7491	74.91%
Estrogen receptor binding	+	0.6444	64.44%
Androgen receptor binding	-	0.5823	58.23%
Thyroid receptor binding	-	0.6160	61.60%
Glucocorticoid receptor binding	-	0.7827	78.27%
Aromatase binding	-	0.5243	52.43%
PPAR gamma	-	0.8054	80.54%
Honey bee toxicity	-	0.9588	95.88%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	+	0.6693	66.93%

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	95.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.06%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.83%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.60%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.30%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	89.77%	94.73%
CHEMBL4208	P20618	Proteasome component C5	87.98%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.48%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.87%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.15%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588215
• LOTUS: LTS0121079
• wikiData: Q105212826