6-Methyloctanoate

Details

• Internal ID: 8d03a7a0-9923-418f-a3da-8374c6d37bcb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 6-methyloctanoate
• SMILES (Canonical): CCC(C)CCCCC(=O)[O-]
• SMILES (Isomeric): CCC(C)CCCCC(=O)[O-]
• InChI: InChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1
• InChI Key: GPOPHQSTNHUENT-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇O₂-
• Molecular Weight: 157.23 g/mol
• Exact Mass: 157.122854781 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• DTXSID40700991

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.9091	90.91%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.4865	48.65%
OATP2B1 inhibitior	-	0.8324	83.24%
OATP1B1 inhibitior	+	0.9193	91.93%
OATP1B3 inhibitior	+	0.8891	88.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9409	94.09%
P-glycoprotein inhibitior	-	0.9833	98.33%
P-glycoprotein substrate	-	0.9083	90.83%
CYP3A4 substrate	-	0.6638	66.38%
CYP2C9 substrate	+	0.6453	64.53%
CYP2D6 substrate	-	0.8931	89.31%
CYP3A4 inhibition	-	0.9666	96.66%
CYP2C9 inhibition	-	0.9170	91.70%
CYP2C19 inhibition	-	0.9541	95.41%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	+	0.5435	54.35%
CYP2C8 inhibition	-	0.9852	98.52%
CYP inhibitory promiscuity	-	0.9431	94.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.7261	72.61%
Eye corrosion	+	0.9877	98.77%
Eye irritation	+	0.9710	97.10%
Skin irritation	+	0.5211	52.11%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7329	73.29%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.4789	47.89%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.8348	83.48%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.4501	45.01%
Acute Oral Toxicity (c)	III	0.8805	88.05%
Estrogen receptor binding	-	0.8700	87.00%
Androgen receptor binding	-	0.9180	91.80%
Thyroid receptor binding	-	0.8421	84.21%
Glucocorticoid receptor binding	-	0.9136	91.36%
Aromatase binding	-	0.7635	76.35%
PPAR gamma	-	0.7467	74.67%
Honey bee toxicity	-	0.9836	98.36%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9494	94.94%

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	95.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.77%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.28%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.68%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.59%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.54%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.58%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.72%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.01%	92.86%

Plants that contains it

• Humulus lupulus

Cross-Links

• PubChem: 53437058
• NPASS: NPC218308