3-Methyloctanoic acid

Details

• Internal ID: e594c3c2-9032-48fd-9810-22c808072739
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 3-methyloctanoic acid
• SMILES (Canonical): CCCCCC(C)CC(=O)O
• SMILES (Isomeric): CCCCCC(C)CC(=O)O
• InChI: InChI=1S/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
• InChI Key: YKSWLQPMYFCNBG-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O₂
• Molecular Weight: 158.24 g/mol
• Exact Mass: 158.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 6061-10-5
• 3-methyl-octanoic acid
• 3-METHYLOCTANOICACID
• SCHEMBL544052
• DTXSID60976050
• CHEBI:179891
• LMFA01020243
• MFCD00154315
• AKOS006271600
• CS-0264558
• FT-0692237
• EN300-93214
• A1-03491
• Z1198151370

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.9416	94.16%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5011	50.11%
OATP2B1 inhibitior	-	0.8394	83.94%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	-	0.2244	22.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9398	93.98%
P-glycoprotein inhibitior	-	0.9844	98.44%
P-glycoprotein substrate	-	0.9051	90.51%
CYP3A4 substrate	-	0.6873	68.73%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9478	94.78%
CYP2C9 inhibition	-	0.9052	90.52%
CYP2C19 inhibition	-	0.9645	96.45%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	+	0.6274	62.74%
CYP2C8 inhibition	-	0.9893	98.93%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6715	67.15%
Carcinogenicity (trinary)	Non-required	0.7650	76.50%
Eye corrosion	+	0.9834	98.34%
Eye irritation	+	0.9856	98.56%
Skin irritation	+	0.5928	59.28%
Skin corrosion	-	0.7685	76.85%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7501	75.01%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7051	70.51%
skin sensitisation	+	0.8778	87.78%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.6589	65.89%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5773	57.73%
Acute Oral Toxicity (c)	III	0.8147	81.47%
Estrogen receptor binding	-	0.9232	92.32%
Androgen receptor binding	-	0.7709	77.09%
Thyroid receptor binding	-	0.8292	82.92%
Glucocorticoid receptor binding	-	0.8732	87.32%
Aromatase binding	-	0.8769	87.69%
PPAR gamma	-	0.8275	82.75%
Honey bee toxicity	-	0.9938	99.38%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5480	54.80%
Fish aquatic toxicity	+	0.9065	90.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.57%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.52%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.41%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	90.38%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.28%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.41%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.31%	100.00%
CHEMBL3776	Q14790	Caspase-8	84.36%	97.06%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.36%	92.86%
CHEMBL1907	P15144	Aminopeptidase N	82.00%	93.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.87%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.78%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.58%	96.47%

Plants that contains it

• Pelargonium graveolens

Cross-Links

• PubChem: 5312327
• LOTUS: LTS0044664
• wikiData: Q82960803