2-Amino-5-(methylsulfanyl)pentanoic acid

Details

• Internal ID: cc39d407-4c87-451c-9fc9-a1caeed160e3
• 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-5-methylsulfanylpentanoic acid
• SMILES (Canonical): CSCCCC(C(=O)O)N
• SMILES (Isomeric): CSCCCC(C(=O)O)N
• InChI: InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
• InChI Key: SFSJZXMDTNDWIX-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₂S
• Molecular Weight: 163.24 g/mol
• Exact Mass: 163.06669983 g/mol
• Topological Polar Surface Area (TPSA): 88.60 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): 0.54
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 6094-76-4
• 5-(methylsulfanyl)norvaline
• SCHEMBL2457431
• CHEBI:50707
• 1-carboxy-4-methylthiobutyl amine
• SFSJZXMDTNDWIX-UHFFFAOYSA-N
• 2-amino-5-(methylsulfanyl)pentanoicacid
• EN300-1299782
• Q27122196

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9688	96.88%
Caco-2	-	0.8316	83.16%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.7460	74.60%
OATP2B1 inhibitior	-	0.8418	84.18%
OATP1B1 inhibitior	+	0.9536	95.36%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9499	94.99%
P-glycoprotein inhibitior	-	0.9871	98.71%
P-glycoprotein substrate	-	0.9352	93.52%
CYP3A4 substrate	-	0.6884	68.84%
CYP2C9 substrate	+	0.5929	59.29%
CYP2D6 substrate	-	0.7911	79.11%
CYP3A4 inhibition	-	0.9715	97.15%
CYP2C9 inhibition	-	0.9522	95.22%
CYP2C19 inhibition	-	0.9607	96.07%
CYP2D6 inhibition	-	0.9526	95.26%
CYP1A2 inhibition	-	0.7586	75.86%
CYP2C8 inhibition	-	0.9835	98.35%
CYP inhibitory promiscuity	-	0.9935	99.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6342	63.42%
Eye corrosion	-	0.9224	92.24%
Eye irritation	-	0.8871	88.71%
Skin irritation	-	0.6526	65.26%
Skin corrosion	+	0.6131	61.31%
Ames mutagenesis	-	0.6878	68.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.8154	81.54%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8170	81.70%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5618	56.18%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7228	72.28%
Acute Oral Toxicity (c)	IV	0.5844	58.44%
Estrogen receptor binding	-	0.9269	92.69%
Androgen receptor binding	-	0.8762	87.62%
Thyroid receptor binding	-	0.8009	80.09%
Glucocorticoid receptor binding	-	0.8821	88.21%
Aromatase binding	-	0.8555	85.55%
PPAR gamma	-	0.6983	69.83%
Honey bee toxicity	-	0.9816	98.16%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.7957	79.57%

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	97.13%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.80%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.23%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.18%	96.95%
CHEMBL2581	P07339	Cathepsin D	89.10%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.68%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.28%	93.56%
CHEMBL236	P41143	Delta opioid receptor	83.81%	99.35%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	83.21%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.19%	90.71%
CHEMBL1907	P15144	Aminopeptidase N	80.57%	93.31%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 11298145
• LOTUS: LTS0252278
• wikiData: Q27122196