1,1-Dimethylcyclohexane

Details

• Internal ID: 8517e458-2510-434f-8a74-6307f0a43322
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Cycloalkanes
• IUPAC Name: 1,1-dimethylcyclohexane
• InChI: InChI=1S/C8H16/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3
• InChI Key: QEGNUYASOUJEHD-UHFFFAOYSA-N
• Popularity: 306 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆
• Molecular Weight: 112.21 g/mol
• Exact Mass: 112.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 590-66-9
• gem-Dimethylcyclohexane
• Cyclohexane, 1,1-dimethyl-
• DIMETHYLCYCLOHEXANE
• 1,1-dimethyl-cyclohexane
• 27195-67-1
• 2MEV4299RC
• NSC-74156
• Cyclohexane, dimethyl-
• Dimethylcyclohexanes
• EINECS 209-687-3
• NSC 74156
• UN2263
• 3,3-dimethylcyclohexane
• 4,4-dimethylcyclohexane
• Cyclohexane,1-dimethyl-
• AI3-28793
• UNII-2MEV4299RC
• 1,1-Dimethylcyclohexane, 99%
• DTXSID1074832
• NSC74156
• AKOS015907015
• FT-0606136
• Dimethylcyclohexanes [UN2263] [Flammable liquid]
• Q24702742
• InChI=1/C8H16/c1-8(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	+	0.9902	99.02%
Caco-2	+	0.9216	92.16%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.6998	69.98%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9429	94.29%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9592	95.92%
P-glycoprotein inhibitior	-	0.9859	98.59%
P-glycoprotein substrate	-	0.9872	98.72%
CYP3A4 substrate	-	0.7011	70.11%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.7707	77.07%
CYP3A4 inhibition	-	0.9660	96.60%
CYP2C9 inhibition	-	0.9299	92.99%
CYP2C19 inhibition	-	0.9636	96.36%
CYP2D6 inhibition	-	0.9560	95.60%
CYP1A2 inhibition	-	0.9056	90.56%
CYP2C8 inhibition	-	0.9917	99.17%
CYP inhibitory promiscuity	-	0.9419	94.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5472	54.72%
Eye corrosion	+	0.9391	93.91%
Eye irritation	+	0.9951	99.51%
Skin irritation	+	0.6306	63.06%
Skin corrosion	-	0.9876	98.76%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6864	68.64%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5854	58.54%
skin sensitisation	+	0.9102	91.02%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.8516	85.16%
Mitochondrial toxicity	+	0.5744	57.44%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5041	50.41%
Estrogen receptor binding	-	0.9451	94.51%
Androgen receptor binding	-	0.8468	84.68%
Thyroid receptor binding	-	0.8844	88.44%
Glucocorticoid receptor binding	-	0.9077	90.77%
Aromatase binding	-	0.9262	92.62%
PPAR gamma	-	0.9368	93.68%
Honey bee toxicity	-	0.9431	94.31%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9876	98.76%

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	89.21%	97.25%
CHEMBL3012	Q13946	Phosphodiesterase 7A	85.17%	99.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	80.15%	98.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.06%	94.78%

Plants that contains it

• Cynara cardunculus

Cross-Links

• PubChem: 11549
• LOTUS: LTS0063089
• wikiData: Q24702742