Pentahomomethionine

Details

• Internal ID: ba686377-16ae-4ba8-a8bc-3016f429eda5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-amino-9-methylsulfanylnonanoic acid
• SMILES (Canonical): CSCCCCCCCC(C(=O)O)N
• SMILES (Isomeric): CSCCCCCCCC(C(=O)O)N
• InChI: InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)
• InChI Key: GYYOKOIBHIWNHE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₁NO₂S
• Molecular Weight: 219.35 g/mol
• Exact Mass: 219.12930009 g/mol
• Topological Polar Surface Area (TPSA): 88.60 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• 2-amino-9-(methylsulfanyl)nonanoic acid
• CHEBI:50713
• 2-amino-9-methylsulfanylnonanoic acid
• Q27122202

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9726	97.26%
Caco-2	-	0.8707	87.07%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6899	68.99%
OATP2B1 inhibitior	-	0.8447	84.47%
OATP1B1 inhibitior	+	0.9601	96.01%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8119	81.19%
P-glycoprotein inhibitior	-	0.9770	97.70%
P-glycoprotein substrate	-	0.9159	91.59%
CYP3A4 substrate	-	0.6483	64.83%
CYP2C9 substrate	+	0.5929	59.29%
CYP2D6 substrate	-	0.7911	79.11%
CYP3A4 inhibition	-	0.9634	96.34%
CYP2C9 inhibition	-	0.9438	94.38%
CYP2C19 inhibition	-	0.9545	95.45%
CYP2D6 inhibition	-	0.9279	92.79%
CYP1A2 inhibition	-	0.5959	59.59%
CYP2C8 inhibition	-	0.9750	97.50%
CYP inhibitory promiscuity	-	0.9928	99.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.4843	48.43%
Eye corrosion	-	0.8954	89.54%
Eye irritation	-	0.6941	69.41%
Skin irritation	-	0.7022	70.22%
Skin corrosion	-	0.7709	77.09%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6350	63.50%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.7800	78.00%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5827	58.27%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6469	64.69%
Acute Oral Toxicity (c)	IV	0.4964	49.64%
Estrogen receptor binding	-	0.6156	61.56%
Androgen receptor binding	-	0.8044	80.44%
Thyroid receptor binding	-	0.5414	54.14%
Glucocorticoid receptor binding	-	0.7800	78.00%
Aromatase binding	-	0.8467	84.67%
PPAR gamma	+	0.6483	64.83%
Honey bee toxicity	-	0.9809	98.09%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6076	60.76%
Fish aquatic toxicity	-	0.3859	38.59%

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	97.54%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.34%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.19%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.89%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.24%	96.95%
CHEMBL2581	P07339	Cathepsin D	89.12%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.59%	93.56%
CHEMBL236	P41143	Delta opioid receptor	83.36%	99.35%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	82.88%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.19%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.58%	97.29%
CHEMBL2514	O95665	Neurotensin receptor 2	80.55%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	80.34%	93.31%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.20%	100.00%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 25010767
• LOTUS: LTS0057227
• wikiData: Q27122202