N-[2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl]-2-methyl-3-(4-nitrophenyl)oxirane-2-carboxamide

Details

• Internal ID: ac837b2e-c8f9-4b6d-a92f-87f8d8544866
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Nitrobenzenes
• IUPAC Name: N-[2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl]-2-methyl-3-(4-nitrophenyl)oxirane-2-carboxamide
• InChI: InChI=1S/C26H26N4O10/c1-13-21(27-23(32)25(3)19(39-25)15-5-9-17(10-6-15)29(34)35)38-22(14(2)31)28(13)24(33)26(4)20(40-26)16-7-11-18(12-8-16)30(36)37/h5-13,19-22H,1-4H3,(H,27,32)
• InChI Key: JVDDIVGIOPXACU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆N₄O₁₀
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.16489304 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8746	87.46%
Caco-2	-	0.8177	81.77%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6630	66.30%
OATP2B1 inhibitior	-	0.7173	71.73%
OATP1B1 inhibitior	+	0.8473	84.73%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9109	91.09%
BSEP inhibitior	+	0.6159	61.59%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	-	0.6827	68.27%
CYP3A4 substrate	+	0.6458	64.58%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8688	86.88%
CYP3A4 inhibition	+	0.6836	68.36%
CYP2C9 inhibition	+	0.5242	52.42%
CYP2C19 inhibition	+	0.6469	64.69%
CYP2D6 inhibition	-	0.8559	85.59%
CYP1A2 inhibition	-	0.7070	70.70%
CYP2C8 inhibition	-	0.6052	60.52%
CYP inhibitory promiscuity	+	0.8321	83.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Danger	0.3585	35.85%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9141	91.41%
Skin irritation	-	0.7691	76.91%
Skin corrosion	-	0.9314	93.14%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7127	71.27%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.7050	70.50%
skin sensitisation	-	0.8586	85.86%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6171	61.71%
Acute Oral Toxicity (c)	III	0.6025	60.25%
Estrogen receptor binding	+	0.7039	70.39%
Androgen receptor binding	+	0.7591	75.91%
Thyroid receptor binding	+	0.6257	62.57%
Glucocorticoid receptor binding	+	0.7297	72.97%
Aromatase binding	+	0.5584	55.84%
PPAR gamma	+	0.6520	65.20%
Honey bee toxicity	-	0.8796	87.96%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9503	95.03%

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	95.82%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.47%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.18%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.59%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.34%	95.71%
CHEMBL2069	P21731	Thromboxane A2 receptor	81.29%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.63%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	80.40%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.06%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163193921
• LOTUS: LTS0212460
• wikiData: Q104169898