5-tert-Butyl-2,4-dinitro-m-xylene

Details

• Internal ID: 92e2f5b1-661e-4393-84c6-04f31c46f505
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Nitrobenzenes
• IUPAC Name: 1-tert-butyl-3,5-dimethyl-2,4-dinitrobenzene
• SMILES (Canonical): CC1=CC(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C(C)(C)C
• SMILES (Isomeric): CC1=CC(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C(C)(C)C
• InChI: InChI=1S/C12H16N2O4/c1-7-6-9(12(3,4)5)11(14(17)18)8(2)10(7)13(15)16/h6H,1-5H3
• InChI Key: AOJWKPQIUREKNP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆N₂O₄
• Molecular Weight: 252.27 g/mol
• Exact Mass: 252.11100700 g/mol
• Topological Polar Surface Area (TPSA): 91.60 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 5-tert-Butyl-2,4-dinitro-m-xylene
• 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene
• 1-tert-Butyl-3,5-dimethyl-4,6-dinitrobenzene
• Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4-dinitro-
• SCHEMBL4923093
• DTXSID9072444
• 1,3-Dimethyl-5-tert-butyl-2,4-dinitrobenzene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9156	91.56%
Caco-2	+	0.8333	83.33%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8245	82.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9432	94.32%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9310	93.10%
P-glycoprotein inhibitior	-	0.8794	87.94%
P-glycoprotein substrate	-	0.9638	96.38%
CYP3A4 substrate	-	0.5616	56.16%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.8498	84.98%
CYP3A4 inhibition	-	0.7368	73.68%
CYP2C9 inhibition	-	0.8531	85.31%
CYP2C19 inhibition	-	0.5736	57.36%
CYP2D6 inhibition	-	0.9193	91.93%
CYP1A2 inhibition	+	0.7298	72.98%
CYP2C8 inhibition	-	0.8902	89.02%
CYP inhibitory promiscuity	-	0.7586	75.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.7090	70.90%
Eye corrosion	+	0.4623	46.23%
Eye irritation	+	0.9408	94.08%
Skin irritation	-	0.6879	68.79%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6327	63.27%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	+	0.5478	54.78%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7572	75.72%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	IV	0.4588	45.88%
Estrogen receptor binding	-	0.4842	48.42%
Androgen receptor binding	-	0.7181	71.81%
Thyroid receptor binding	-	0.6331	63.31%
Glucocorticoid receptor binding	+	0.5474	54.74%
Aromatase binding	-	0.5142	51.42%
PPAR gamma	-	0.8103	81.03%
Honey bee toxicity	-	0.9626	96.26%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9785	97.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.65%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.62%	94.73%
CHEMBL3769292	Q9H773	dCTP pyrophosphatase 1	87.05%	94.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.82%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.93%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.81%	97.23%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 126339
• NPASS: NPC137302