1-N,3-N-bis(2,6-dimethylphenyl)-2,2,4,4-tetramethylcyclobutane-1,3-diimine

Details

• Internal ID: d333110a-6277-4f70-969a-6a624435c1cc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > m-Xylenes
• IUPAC Name: 1-N,3-N-bis(2,6-dimethylphenyl)-2,2,4,4-tetramethylcyclobutane-1,3-diimine
• InChI: InChI=1S/C24H30N2/c1-15-11-9-12-16(2)19(15)25-21-23(5,6)22(24(21,7)8)26-20-17(3)13-10-14-18(20)4/h9-14H,1-8H3
• InChI Key: KBYPFOYHWAVKQN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀N₂
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.240898965 g/mol
• Topological Polar Surface Area (TPSA): 24.70 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.83
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9566	95.66%
Caco-2	+	0.5842	58.42%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7822	78.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9490	94.90%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.8332	83.32%
P-glycoprotein inhibitior	-	0.5051	50.51%
P-glycoprotein substrate	-	0.9712	97.12%
CYP3A4 substrate	-	0.6199	61.99%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.7648	76.48%
CYP3A4 inhibition	+	0.5160	51.60%
CYP2C9 inhibition	-	0.7332	73.32%
CYP2C19 inhibition	+	0.5092	50.92%
CYP2D6 inhibition	-	0.7329	73.29%
CYP1A2 inhibition	-	0.6702	67.02%
CYP2C8 inhibition	-	0.7789	77.89%
CYP inhibitory promiscuity	+	0.8722	87.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.3930	39.30%
Eye corrosion	-	0.8346	83.46%
Eye irritation	+	0.9141	91.41%
Skin irritation	-	0.7064	70.64%
Skin corrosion	-	0.9327	93.27%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8145	81.45%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6801	68.01%
skin sensitisation	+	0.8104	81.04%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6327	63.27%
Acute Oral Toxicity (c)	III	0.4816	48.16%
Estrogen receptor binding	+	0.9346	93.46%
Androgen receptor binding	-	0.5642	56.42%
Thyroid receptor binding	+	0.8250	82.50%
Glucocorticoid receptor binding	+	0.7101	71.01%
Aromatase binding	+	0.7682	76.82%
PPAR gamma	+	0.7275	72.75%
Honey bee toxicity	-	0.9631	96.31%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.9907	99.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.62%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.87%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	82.75%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.17%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	80.97%	94.73%

Plants that contains it

• Arundo donax

Cross-Links

• PubChem: 10882541
• LOTUS: LTS0129611
• wikiData: Q105138607