5-Ethylhexadecane

Details

• Internal ID: 22ef8b66-27ec-4931-b7a4-b26985b5608c
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
• IUPAC Name: 5-ethylhexadecane
• InChI: InChI=1S/C18H38/c1-4-7-9-10-11-12-13-14-15-17-18(6-3)16-8-5-2/h18H,4-17H2,1-3H3
• InChI Key: WQRAWJOKTRHSSJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₈
• Molecular Weight: 254.50 g/mol
• Exact Mass: 254.297351212 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 9.70
• Atomic LogP (AlogP): 7.12
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

• 5-ethylhexadecane
• WQRAWJOKTRHSSJ-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.9294	92.94%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5432	54.32%
OATP2B1 inhibitior	-	0.8434	84.34%
OATP1B1 inhibitior	+	0.9448	94.48%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5875	58.75%
P-glycoprotein inhibitior	-	0.8834	88.34%
P-glycoprotein substrate	-	0.8666	86.66%
CYP3A4 substrate	-	0.6935	69.35%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7243	72.43%
CYP3A4 inhibition	-	0.9842	98.42%
CYP2C9 inhibition	-	0.9267	92.67%
CYP2C19 inhibition	-	0.9483	94.83%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.6549	65.49%
CYP2C8 inhibition	-	0.9696	96.96%
CYP inhibitory promiscuity	-	0.7959	79.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6062	60.62%
Eye corrosion	+	0.9906	99.06%
Eye irritation	+	0.9736	97.36%
Skin irritation	+	0.8624	86.24%
Skin corrosion	-	0.9704	97.04%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5393	53.93%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6559	65.59%
skin sensitisation	+	0.9268	92.68%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9086	90.86%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.6742	67.42%
Acute Oral Toxicity (c)	III	0.5369	53.69%
Estrogen receptor binding	-	0.6546	65.46%
Androgen receptor binding	-	0.7869	78.69%
Thyroid receptor binding	-	0.5768	57.68%
Glucocorticoid receptor binding	-	0.8408	84.08%
Aromatase binding	-	0.7733	77.33%
PPAR gamma	-	0.6150	61.50%
Honey bee toxicity	-	0.9835	98.35%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7721	77.21%
Fish aquatic toxicity	+	0.9752	97.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.12%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.87%	85.94%
CHEMBL1907	P15144	Aminopeptidase N	93.24%	93.31%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.05%	92.08%
CHEMBL2581	P07339	Cathepsin D	92.75%	98.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.63%	91.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.11%	97.29%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.58%	95.17%
CHEMBL230	P35354	Cyclooxygenase-2	90.47%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.79%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	88.44%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.86%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	85.64%	87.45%
CHEMBL299	P17252	Protein kinase C alpha	84.53%	98.03%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.52%	90.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.61%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.46%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.01%	97.25%

Plants that contains it

• Vanilla planifolia

Cross-Links

• PubChem: 528434
• LOTUS: LTS0241844
• wikiData: Q104375574