2,2,9-Trimethyl-1,6-dioxaspiro[4.4]nona-3,8-diene

Details

• Internal ID: 6860e1c8-e219-4883-952d-a5cc09955a52
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 2,2,9-trimethyl-1,6-dioxaspiro[4.4]nona-3,8-diene
• SMILES (Canonical): CC1=CCOC12C=CC(O2)(C)C
• SMILES (Isomeric): CC1=CCOC12C=CC(O2)(C)C
• InChI: InChI=1S/C10H14O2/c1-8-4-7-11-10(8)6-5-9(2,3)12-10/h4-6H,7H2,1-3H3
• InChI Key: GZMRUYPUKPHWRG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 2
• 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	+	0.9925	99.25%
Caco-2	+	0.8007	80.07%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4826	48.26%
OATP2B1 inhibitior	-	0.8645	86.45%
OATP1B1 inhibitior	+	0.9521	95.21%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9334	93.34%
P-glycoprotein inhibitior	-	0.9677	96.77%
P-glycoprotein substrate	-	0.9238	92.38%
CYP3A4 substrate	-	0.5781	57.81%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8162	81.62%
CYP3A4 inhibition	-	0.9320	93.20%
CYP2C9 inhibition	-	0.7998	79.98%
CYP2C19 inhibition	-	0.6807	68.07%
CYP2D6 inhibition	-	0.9164	91.64%
CYP1A2 inhibition	-	0.5792	57.92%
CYP2C8 inhibition	-	0.9362	93.62%
CYP inhibitory promiscuity	-	0.6740	67.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7517	75.17%
Carcinogenicity (trinary)	Non-required	0.4757	47.57%
Eye corrosion	-	0.8803	88.03%
Eye irritation	+	0.9171	91.71%
Skin irritation	+	0.5136	51.36%
Skin corrosion	-	0.9214	92.14%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5956	59.56%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.6450	64.50%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6321	63.21%
Nephrotoxicity	+	0.7475	74.75%
Acute Oral Toxicity (c)	III	0.7063	70.63%
Estrogen receptor binding	-	0.8228	82.28%
Androgen receptor binding	-	0.7918	79.18%
Thyroid receptor binding	-	0.8288	82.88%
Glucocorticoid receptor binding	-	0.8511	85.11%
Aromatase binding	-	0.7946	79.46%
PPAR gamma	-	0.8137	81.37%
Honey bee toxicity	-	0.9482	94.82%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7475	74.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.05%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.13%	86.00%

Plants that contains it

• Artemisia salsoloides

Cross-Links

• PubChem: 15139933
• LOTUS: LTS0168164
• wikiData: Q105328294