2,5-Bis(1-methyl-1-silacyclobutyl)-p-xylene

Details

• Internal ID: 8102657f-f0d6-48cb-bd1e-a73125e37ef6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > p-Xylenes
• IUPAC Name: 1-[2,5-dimethyl-4-(1-methylsiletan-1-yl)phenyl]-1-methylsiletane
• InChI: InChI=1S/C16H26Si2/c1-13-11-16(18(4)9-6-10-18)14(2)12-15(13)17(3)7-5-8-17/h11-12H,5-10H2,1-4H3
• InChI Key: DEZUKPRPPRPIMD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆Si₂
• Molecular Weight: 274.55 g/mol
• Exact Mass: 274.15730390 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• AC1LD69R
• DEZUKPRPPRPIMD-UHFFFAOYSA-N
• 1-[2,5-dimethyl-4-(1-methylsiletan-1-yl)phenyl]-1-methylsiletane
• 1-[2,5-Dimethyl-4-(1-methyl-1-siletanyl)phenyl]-1-methylsiletane #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8218	82.18%
Caco-2	+	0.9756	97.56%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.9000	90.00%
Subcellular localzation	Mitochondria	0.5641	56.41%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9629	96.29%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7760	77.60%
P-glycoprotein inhibitior	-	0.8458	84.58%
P-glycoprotein substrate	-	0.9380	93.80%
CYP3A4 substrate	-	0.7317	73.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6767	67.67%
CYP3A4 inhibition	-	0.9629	96.29%
CYP2C9 inhibition	-	0.8816	88.16%
CYP2C19 inhibition	-	0.8454	84.54%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	-	0.7930	79.30%
CYP2C8 inhibition	-	0.9643	96.43%
CYP inhibitory promiscuity	-	0.9392	93.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4384	43.84%
Eye corrosion	-	0.8387	83.87%
Eye irritation	+	0.7876	78.76%
Skin irritation	-	0.5962	59.62%
Skin corrosion	-	0.8295	82.95%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7284	72.84%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	-	0.6952	69.52%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.5530	55.30%
Acute Oral Toxicity (c)	III	0.5950	59.50%
Estrogen receptor binding	-	0.6202	62.02%
Androgen receptor binding	-	0.5575	55.75%
Thyroid receptor binding	-	0.6189	61.89%
Glucocorticoid receptor binding	-	0.8376	83.76%
Aromatase binding	-	0.7095	70.95%
PPAR gamma	-	0.5096	50.96%
Honey bee toxicity	-	0.9826	98.26%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.8979	89.79%

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	88.40%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	88.14%	83.82%
CHEMBL2581	P07339	Cathepsin D	85.77%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.17%	94.73%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 612795
• NPASS: NPC266575