1,1-Dimethoxycyclohexane

Details

• Internal ID: 80708e53-3b4b-46b7-a1f1-5b4bd5a841f9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 1,1-dimethoxycyclohexane
• SMILES (Canonical): COC1(CCCCC1)OC
• SMILES (Isomeric): COC1(CCCCC1)OC
• InChI: InChI=1S/C8H16O2/c1-9-8(10-2)6-4-3-5-7-8/h3-7H2,1-2H3
• InChI Key: XPIJMQVLTXAGME-UHFFFAOYSA-N
• Popularity: 45 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₂
• Molecular Weight: 144.21 g/mol
• Exact Mass: 144.115029749 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 933-40-4
• Cyclohexanone dimethyl ketal
• Cyclohexane, 1,1-dimethoxy-
• Cyclohexanone Dimethylketal
• Cyclohexanone, dimethyl acetal
• dimethoxycyclohexane
• 1,1-dimethoxy-cyclohexane
• cyclohexanone dimethyl acetal
• cyclohexanone-dimethylacetal
• SCHEMBL201561
• DTXSID00239373
• Cyclohexanone dimethyl ketal, 99%
• MFCD00043714
• AKOS015851762
• BS-22409
• CS-0179761
• D1372
• FT-0624196
• InChI=1/C8H16O2/c1-9-8(10-2)6-4-3-5-7-8/h3-7H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.8718	87.18%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7849	78.49%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.9592	95.92%
OATP1B3 inhibitior	+	0.9600	96.00%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9822	98.22%
P-glycoprotein inhibitior	-	0.9869	98.69%
P-glycoprotein substrate	-	0.9809	98.09%
CYP3A4 substrate	-	0.6484	64.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7318	73.18%
CYP3A4 inhibition	-	0.9556	95.56%
CYP2C9 inhibition	-	0.9543	95.43%
CYP2C19 inhibition	-	0.9232	92.32%
CYP2D6 inhibition	-	0.9493	94.93%
CYP1A2 inhibition	-	0.8836	88.36%
CYP2C8 inhibition	-	0.9674	96.74%
CYP inhibitory promiscuity	-	0.9691	96.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7620	76.20%
Carcinogenicity (trinary)	Non-required	0.7039	70.39%
Eye corrosion	+	0.8688	86.88%
Eye irritation	+	0.9814	98.14%
Skin irritation	+	0.5894	58.94%
Skin corrosion	-	0.9870	98.70%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6852	68.52%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6199	61.99%
skin sensitisation	-	0.5314	53.14%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8605	86.05%
Estrogen receptor binding	-	0.8728	87.28%
Androgen receptor binding	-	0.7918	79.18%
Thyroid receptor binding	-	0.8420	84.20%
Glucocorticoid receptor binding	-	0.8318	83.18%
Aromatase binding	-	0.8624	86.24%
PPAR gamma	-	0.8723	87.23%
Honey bee toxicity	-	0.8544	85.44%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.3783	37.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.34%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.27%	97.25%
CHEMBL3012	Q13946	Phosphodiesterase 7A	82.24%	99.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.49%	94.45%

Plants that contains it

• Rehmannia glutinosa

Cross-Links

• PubChem: 13616
• NPASS: NPC178500