[3,6-Dimethyl-5-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone

Details

• Internal ID: 9425aea4-f955-4c21-9649-a6eea1d88360
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Nitrobenzenes
• IUPAC Name: [3,6-dimethyl-5-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone
• InChI: InChI=1S/C26H26N4O9/c1-13-21-28(24(32)26(4)20(39-26)16-7-11-18(12-8-16)30(35)36)14(2)22(37-21)27(13)23(31)25(3)19(38-25)15-5-9-17(10-6-15)29(33)34/h5-14,19-22H,1-4H3
• InChI Key: SVFCQQXAVRBPAJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆N₄O₉
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.16997842 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8300	83.00%
Caco-2	-	0.7952	79.52%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6439	64.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8794	87.94%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5827	58.27%
P-glycoprotein inhibitior	+	0.7595	75.95%
P-glycoprotein substrate	-	0.9153	91.53%
CYP3A4 substrate	+	0.5937	59.37%
CYP2C9 substrate	-	0.8072	80.72%
CYP2D6 substrate	-	0.8616	86.16%
CYP3A4 inhibition	-	0.5353	53.53%
CYP2C9 inhibition	+	0.5311	53.11%
CYP2C19 inhibition	+	0.6177	61.77%
CYP2D6 inhibition	-	0.8757	87.57%
CYP1A2 inhibition	-	0.7199	71.99%
CYP2C8 inhibition	-	0.8348	83.48%
CYP inhibitory promiscuity	+	0.5543	55.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Danger	0.3769	37.69%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.8959	89.59%
Skin irritation	-	0.7636	76.36%
Skin corrosion	-	0.9287	92.87%
Ames mutagenesis	+	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4486	44.86%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8547	85.47%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6467	64.67%
Acute Oral Toxicity (c)	III	0.6069	60.69%
Estrogen receptor binding	+	0.6970	69.70%
Androgen receptor binding	+	0.7720	77.20%
Thyroid receptor binding	+	0.6173	61.73%
Glucocorticoid receptor binding	+	0.7159	71.59%
Aromatase binding	+	0.5747	57.47%
PPAR gamma	+	0.6409	64.09%
Honey bee toxicity	-	0.9508	95.08%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9189	91.89%

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	95.37%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.32%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.27%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.39%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.57%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.24%	85.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.33%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.57%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192378
• LOTUS: LTS0243893
• wikiData: Q104197692