8-Methyldecanoic acid

Details

• Internal ID: 1cc009f9-763b-45a0-9c4b-81ab0358c313
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 8-methyldecanoic acid
• SMILES (Canonical): CCC(C)CCCCCCC(=O)O
• SMILES (Isomeric): CCC(C)CCCCCCC(=O)O
• InChI: InChI=1S/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
• InChI Key: WGKCPRZDCLXOIQ-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O₂
• Molecular Weight: 186.29 g/mol
• Exact Mass: 186.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• 5601-60-5
• ANTEISOUNDECANOIC ACID
• Decanoic acid, 8-methyl-
• 8-methyl-decanoic acid
• EV00F6FM94
• xi-8-Methyldecanoic acid
• AI-UNDECANOIC ACID
• UNII-EV00F6FM94
• SCHEMBL1333429
• DTXSID20863578
• CHEBI:179377
• CAPRIC ACID, .ETA.-METHYL-
• LMFA01020187
• AKOS006279688
• (+/-)-8-METHYLDECANOIC ACID
• BS-51677
• E85079

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8687	86.87%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5733	57.33%
OATP2B1 inhibitior	-	0.8384	83.84%
OATP1B1 inhibitior	+	0.9287	92.87%
OATP1B3 inhibitior	-	0.2846	28.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8355	83.55%
P-glycoprotein inhibitior	-	0.9696	96.96%
P-glycoprotein substrate	-	0.9196	91.96%
CYP3A4 substrate	-	0.6819	68.19%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9401	94.01%
CYP2C9 inhibition	-	0.8701	87.01%
CYP2C19 inhibition	-	0.9602	96.02%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	+	0.7432	74.32%
CYP2C8 inhibition	-	0.9872	98.72%
CYP inhibitory promiscuity	-	0.9575	95.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6915	69.15%
Carcinogenicity (trinary)	Non-required	0.7216	72.16%
Eye corrosion	+	0.9723	97.23%
Eye irritation	+	0.9833	98.33%
Skin irritation	-	0.6026	60.26%
Skin corrosion	-	0.7533	75.33%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6466	64.66%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5429	54.29%
skin sensitisation	+	0.8864	88.64%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.6354	63.54%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7005	70.05%
Acute Oral Toxicity (c)	III	0.6572	65.72%
Estrogen receptor binding	-	0.7750	77.50%
Androgen receptor binding	-	0.9076	90.76%
Thyroid receptor binding	-	0.6443	64.43%
Glucocorticoid receptor binding	-	0.8384	83.84%
Aromatase binding	-	0.8036	80.36%
PPAR gamma	+	0.6240	62.40%
Honey bee toxicity	-	0.9922	99.22%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9283	92.83%

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	96.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.69%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.17%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	92.21%	92.26%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.86%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.52%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.88%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	82.86%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.52%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.32%	97.29%
CHEMBL1781	P11387	DNA topoisomerase I	80.73%	97.00%

Plants that contains it

• Artemisia capillaris

Cross-Links

• PubChem: 21813
• NPASS: NPC220383
• LOTUS: LTS0134857
• wikiData: Q81986337