1,1-Dibutoxy-isobutane

Details

• Internal ID: 598ecb8a-9752-469f-9155-24eb7cc4d0f0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals
• IUPAC Name: 1,1-dibutoxy-2-methylpropane
• InChI: InChI=1S/C12H26O2/c1-5-7-9-13-12(11(3)4)14-10-8-6-2/h11-12H,5-10H2,1-4H3
• InChI Key: CREOWTMHZJTOFH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₆O₂
• Molecular Weight: 202.33 g/mol
• Exact Mass: 202.193280068 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• 13112-62-4
• 1,1-dibutoxyisobutane
• Butane, 1,1'-[(2-methylpropylidene)bis(oxy)]bis-
• SCHEMBL7791270
• DTXSID00337863
• CREOWTMHZJTOFH-UHFFFAOYSA-N
• 1-(1-Butoxy-2-methylpropoxy)butane #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.9459	94.59%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5021	50.21%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9500	95.00%
OATP1B3 inhibitior	+	0.9212	92.12%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8437	84.37%
P-glycoprotein inhibitior	-	0.8893	88.93%
P-glycoprotein substrate	-	0.9177	91.77%
CYP3A4 substrate	-	0.6714	67.14%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7663	76.63%
CYP3A4 inhibition	-	0.9754	97.54%
CYP2C9 inhibition	-	0.9294	92.94%
CYP2C19 inhibition	-	0.9129	91.29%
CYP2D6 inhibition	-	0.9405	94.05%
CYP1A2 inhibition	-	0.8006	80.06%
CYP2C8 inhibition	-	0.9446	94.46%
CYP inhibitory promiscuity	-	0.9024	90.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.6080	60.80%
Eye corrosion	+	0.9674	96.74%
Eye irritation	+	0.9288	92.88%
Skin irritation	-	0.7106	71.06%
Skin corrosion	-	0.9852	98.52%
Ames mutagenesis	-	0.8437	84.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7459	74.59%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.6408	64.08%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6300	63.00%
Acute Oral Toxicity (c)	III	0.8194	81.94%
Estrogen receptor binding	-	0.7628	76.28%
Androgen receptor binding	-	0.8586	85.86%
Thyroid receptor binding	-	0.5979	59.79%
Glucocorticoid receptor binding	-	0.8059	80.59%
Aromatase binding	-	0.8547	85.47%
PPAR gamma	-	0.7687	76.87%
Honey bee toxicity	-	0.9226	92.26%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5752	57.52%
Fish aquatic toxicity	+	0.7933	79.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.53%	97.25%
CHEMBL1907	P15144	Aminopeptidase N	92.66%	93.31%
CHEMBL2581	P07339	Cathepsin D	92.65%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	92.26%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.77%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.50%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.71%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.31%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.92%	85.94%
CHEMBL2996	Q05655	Protein kinase C delta	85.32%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.09%	93.56%
CHEMBL202	P00374	Dihydrofolate reductase	82.53%	89.92%

Plants that contains it

• Mosla chinensis

Cross-Links

• PubChem: 545177
• LOTUS: LTS0270361
• wikiData: Q82105935