(1-Methylnonyl)cyclohexane

Details

• Internal ID: 119a29b4-79f8-4512-8484-4667fb822e8d
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Cycloalkanes
• IUPAC Name: decan-2-ylcyclohexane
• SMILES (Canonical): CCCCCCCCC(C)C1CCCCC1
• SMILES (Isomeric): CCCCCCCCC(C)C1CCCCC1
• InChI: InChI=1S/C16H32/c1-3-4-5-6-7-9-12-15(2)16-13-10-8-11-14-16/h15-16H,3-14H2,1-2H3
• InChI Key: XMDXQLIFVIVRKI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₂
• Molecular Weight: 224.42 g/mol
• Exact Mass: 224.250401021 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 5.95
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 2-Cyclohexyldecane
• Decane, 2-cyclohexyl-
• 13151-73-0
• DECANE2-CYCLOHEXYL-,2-CYCLOH
• (1-Methylnonyl)cyclohexane
• Cyclohexane, 1-methylnonyl
• (1-Methylnonyl)cyclohexane #
• SCHEMBL2722037
• SCHEMBL9209420

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.9199	91.99%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6135	61.35%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.9565	95.65%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6541	65.41%
P-glycoprotein inhibitior	-	0.9292	92.92%
P-glycoprotein substrate	-	0.7614	76.14%
CYP3A4 substrate	-	0.6111	61.11%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7243	72.43%
CYP3A4 inhibition	-	0.9727	97.27%
CYP2C9 inhibition	-	0.9255	92.55%
CYP2C19 inhibition	-	0.9417	94.17%
CYP2D6 inhibition	-	0.9190	91.90%
CYP1A2 inhibition	-	0.6585	65.85%
CYP2C8 inhibition	-	0.9175	91.75%
CYP inhibitory promiscuity	-	0.7492	74.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5656	56.56%
Eye corrosion	+	0.9869	98.69%
Eye irritation	+	0.9695	96.95%
Skin irritation	+	0.6381	63.81%
Skin corrosion	-	0.9778	97.78%
Ames mutagenesis	-	0.9637	96.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6138	61.38%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5506	55.06%
skin sensitisation	+	0.9521	95.21%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.8139	81.39%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.5695	56.95%
Acute Oral Toxicity (c)	III	0.7427	74.27%
Estrogen receptor binding	-	0.7068	70.68%
Androgen receptor binding	-	0.6893	68.93%
Thyroid receptor binding	-	0.5382	53.82%
Glucocorticoid receptor binding	-	0.7942	79.42%
Aromatase binding	-	0.7737	77.37%
PPAR gamma	-	0.7928	79.28%
Honey bee toxicity	-	0.9866	98.66%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6882	68.82%
Fish aquatic toxicity	+	0.9910	99.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	99.22%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.37%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.24%	85.94%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	95.14%	90.24%
CHEMBL2581	P07339	Cathepsin D	94.31%	98.95%
CHEMBL1968	P07099	Epoxide hydrolase 1	94.25%	98.57%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.18%	93.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.79%	91.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.64%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.22%	97.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.85%	95.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.24%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.90%	99.18%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.83%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	88.12%	97.79%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.88%	96.38%
CHEMBL230	P35354	Cyclooxygenase-2	87.65%	89.63%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.04%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.36%	97.09%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.28%	96.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	86.04%	95.27%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.00%	95.50%
CHEMBL1907	P15144	Aminopeptidase N	85.95%	93.31%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	85.77%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.67%	90.17%
CHEMBL3012	Q13946	Phosphodiesterase 7A	85.45%	99.29%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.15%	98.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.88%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.39%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	83.26%	98.10%
CHEMBL5331	Q12866	Proto-oncogene tyrosine-protein kinase MER	82.86%	91.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.52%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.32%	90.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.38%	92.88%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.26%	95.58%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.08%	97.29%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	81.00%	96.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.48%	90.08%

Plants that contains it

• Angelica pubescens

Cross-Links

• PubChem: 524432
• NPASS: NPC277340