1,2,4,5,6,8-Hexamethyl-3,7,9-trioxabicyclo[3.3.1]nonane

Details

• Internal ID: 23fb8bd3-b308-497a-b500-53b6a9d36f66
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes
• IUPAC Name: 1,2,4,5,6,8-hexamethyl-3,7,9-trioxabicyclo[3.3.1]nonane
• SMILES (Canonical): CC1C2(C(OC(C(O2)(C(O1)C)C)C)C)C
• SMILES (Isomeric): CC1C2(C(OC(C(O2)(C(O1)C)C)C)C)C
• InChI: InChI=1S/C12H22O3/c1-7-11(5)8(2)14-10(4)12(6,15-11)9(3)13-7/h7-10H,1-6H3
• InChI Key: HBDIROQUYXUXPI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₃
• Molecular Weight: 214.30 g/mol
• Exact Mass: 214.15689456 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	+	0.7001	70.01%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4761	47.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9436	94.36%
OATP1B3 inhibitior	+	0.9773	97.73%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9469	94.69%
P-glycoprotein inhibitior	-	0.9086	90.86%
P-glycoprotein substrate	-	0.9801	98.01%
CYP3A4 substrate	-	0.6249	62.49%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.7921	79.21%
CYP3A4 inhibition	-	0.7888	78.88%
CYP2C9 inhibition	-	0.9270	92.70%
CYP2C19 inhibition	-	0.7386	73.86%
CYP2D6 inhibition	-	0.9545	95.45%
CYP1A2 inhibition	+	0.5458	54.58%
CYP2C8 inhibition	-	0.9873	98.73%
CYP inhibitory promiscuity	-	0.6180	61.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6041	60.41%
Eye corrosion	-	0.9332	93.32%
Eye irritation	+	0.7042	70.42%
Skin irritation	-	0.5372	53.72%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7007	70.07%
Micronuclear	-	0.5899	58.99%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.6720	67.20%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6821	68.21%
Nephrotoxicity	+	0.8202	82.02%
Acute Oral Toxicity (c)	III	0.5404	54.04%
Estrogen receptor binding	-	0.4904	49.04%
Androgen receptor binding	-	0.6547	65.47%
Thyroid receptor binding	-	0.5914	59.14%
Glucocorticoid receptor binding	-	0.8171	81.71%
Aromatase binding	-	0.5547	55.47%
PPAR gamma	-	0.5768	57.68%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.6892	68.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	92.18%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.05%	91.11%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.41%	85.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.08%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162827134
• LOTUS: LTS0050595
• wikiData: Q104167675