2-Methoxyhexadecanoic acid

Details

• Internal ID: d74c8f10-6896-4ed5-8bbd-f09c13d8e638
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 2-methoxyhexadecanoic acid
• InChI: InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
• InChI Key: YNBIUHDYZWCBSF-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₄O₃
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.25079494 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.18
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 15

Synonyms

• 2-methoxy-hexadecanoic acid
• 2-Methoxyhexadecanoate
• 2-methoxyhexa-decanoic acid
• DL-alpha-Methoxypalmitic acid
• SCHEMBL3321796
• CHEBI:34295
• DTXSID901311586
• LMFA01080009
• 94908-25-5
• M-3543
• Q27115974

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9782	97.82%
Caco-2	+	0.6752	67.52%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7525	75.25%
OATP2B1 inhibitior	-	0.8463	84.63%
OATP1B1 inhibitior	+	0.9406	94.06%
OATP1B3 inhibitior	+	0.8933	89.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4867	48.67%
P-glycoprotein inhibitior	-	0.8532	85.32%
P-glycoprotein substrate	-	0.9255	92.55%
CYP3A4 substrate	-	0.6284	62.84%
CYP2C9 substrate	+	0.6464	64.64%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	-	0.9484	94.84%
CYP2C9 inhibition	-	0.8548	85.48%
CYP2C19 inhibition	-	0.9120	91.20%
CYP2D6 inhibition	-	0.9362	93.62%
CYP1A2 inhibition	-	0.6449	64.49%
CYP2C8 inhibition	-	0.9581	95.81%
CYP inhibitory promiscuity	-	0.9088	90.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7438	74.38%
Carcinogenicity (trinary)	Non-required	0.6890	68.90%
Eye corrosion	+	0.6434	64.34%
Eye irritation	+	0.8478	84.78%
Skin irritation	-	0.7931	79.31%
Skin corrosion	-	0.9747	97.47%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4433	44.33%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	+	0.7732	77.32%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.6338	63.38%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4845	48.45%
Acute Oral Toxicity (c)	III	0.7049	70.49%
Estrogen receptor binding	-	0.7807	78.07%
Androgen receptor binding	-	0.5812	58.12%
Thyroid receptor binding	+	0.7790	77.90%
Glucocorticoid receptor binding	-	0.6911	69.11%
Aromatase binding	-	0.8708	87.08%
PPAR gamma	+	0.7106	71.06%
Honey bee toxicity	-	0.9775	97.75%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6175	61.75%
Fish aquatic toxicity	+	0.8470	84.70%

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	96.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.79%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.59%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.64%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.68%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.29%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.69%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.96%	92.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.82%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.24%	95.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.87%	97.21%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.54%	91.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.47%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.39%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 656825
• LOTUS: LTS0272968
• wikiData: Q27115974