9-Methyldecanoic acid

Details

• Internal ID: 2cc6f2e3-597e-4e63-bb3e-19b148d08fc1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 9-methyldecanoic acid
• SMILES (Canonical): CC(C)CCCCCCCC(=O)O
• SMILES (Isomeric): CC(C)CCCCCCCC(=O)O
• InChI: InChI=1S/C11H22O2/c1-10(2)8-6-4-3-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
• InChI Key: VSAJTRPXXNCHGB-UHFFFAOYSA-N
• Popularity: 22 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: 4.30
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• 1119-63-7
• 9-methyl-decanoic acid
• 9-Methylcapric acid
• Decanoic acid, 9-methyl-
• 9-methyldecanoicacid
• LMFA01020188
• DBV7VPE72X
• SCHEMBL839420
• DTXSID30415547
• CHEBI:179374
• AKOS006279689
• AS-57448
• A11263
• A901688

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.7018	70.18%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6976	69.76%
OATP2B1 inhibitior	-	0.8420	84.20%
OATP1B1 inhibitior	+	0.9649	96.49%
OATP1B3 inhibitior	+	0.8226	82.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8522	85.22%
P-glycoprotein inhibitior	-	0.9710	97.10%
P-glycoprotein substrate	-	0.9388	93.88%
CYP3A4 substrate	-	0.6891	68.91%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9730	97.30%
CYP2C9 inhibition	-	0.8862	88.62%
CYP2C19 inhibition	-	0.9645	96.45%
CYP2D6 inhibition	-	0.9678	96.78%
CYP1A2 inhibition	+	0.5432	54.32%
CYP2C8 inhibition	-	0.9954	99.54%
CYP inhibitory promiscuity	-	0.9773	97.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6515	65.15%
Carcinogenicity (trinary)	Non-required	0.7471	74.71%
Eye corrosion	+	0.9732	97.32%
Eye irritation	+	0.9759	97.59%
Skin irritation	-	0.5728	57.28%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7231	72.31%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5929	59.29%
skin sensitisation	+	0.8972	89.72%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6208	62.08%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7163	71.63%
Acute Oral Toxicity (c)	III	0.6844	68.44%
Estrogen receptor binding	-	0.9386	93.86%
Androgen receptor binding	-	0.9186	91.86%
Thyroid receptor binding	-	0.7888	78.88%
Glucocorticoid receptor binding	-	0.8786	87.86%
Aromatase binding	-	0.8707	87.07%
PPAR gamma	-	0.5960	59.60%
Honey bee toxicity	-	0.9912	99.12%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9160	91.60%

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	95.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.98%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.84%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	91.78%	92.26%
CHEMBL4040	P28482	MAP kinase ERK2	87.29%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.86%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.26%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.48%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.96%	90.71%
CHEMBL1907	P15144	Aminopeptidase N	81.53%	93.31%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.42%	97.29%

Plants that contains it

• Solanum pennellii

Cross-Links

• PubChem: 5312289
• LOTUS: LTS0059438
• wikiData: Q82224476