S-Propylmercaptocysteine

Details

• Internal ID: 139d5974-35b3-4014-8dc7-a6e3b8f9192a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives > L-cysteine-S-conjugates
• IUPAC Name: (2R)-2-amino-3-(propyldisulfanyl)propanoic acid
• InChI: InChI=1S/C6H13NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
• InChI Key: JVVXIPKJTDVPQZ-YFKPBYRVSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₂S₂
• Molecular Weight: 195.30 g/mol
• Exact Mass: 195.03877100 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 2280-26-4
• L-Alanine, 3-(propyldithio)-
• RefChem:931118
• s-propylmercapto-l-cysteine
• S-Propylthio-L-cysteine
• 3-(Propyldisulfanyl)alanine
• 3-(Propyldisulfanyl)alanine #
• SCHEMBL5003610
• DTXSID40945481
• JVVXIPKJTDVPQZ-YFKPBYRVSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	-	0.8594	85.94%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5629	56.29%
OATP2B1 inhibitior	-	0.8447	84.47%
OATP1B1 inhibitior	+	0.9398	93.98%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9555	95.55%
P-glycoprotein inhibitior	-	0.9795	97.95%
P-glycoprotein substrate	-	0.9546	95.46%
CYP3A4 substrate	-	0.7265	72.65%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8148	81.48%
CYP3A4 inhibition	-	0.7770	77.70%
CYP2C9 inhibition	-	0.8560	85.60%
CYP2C19 inhibition	-	0.8516	85.16%
CYP2D6 inhibition	-	0.8351	83.51%
CYP1A2 inhibition	-	0.6598	65.98%
CYP2C8 inhibition	-	0.9780	97.80%
CYP inhibitory promiscuity	-	0.9728	97.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.4666	46.66%
Eye corrosion	-	0.8811	88.11%
Eye irritation	-	0.5474	54.74%
Skin irritation	-	0.7588	75.88%
Skin corrosion	-	0.8402	84.02%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7689	76.89%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8790	87.90%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.6846	68.46%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7594	75.94%
Acute Oral Toxicity (c)	III	0.6508	65.08%
Estrogen receptor binding	-	0.7145	71.45%
Androgen receptor binding	-	0.8239	82.39%
Thyroid receptor binding	-	0.7106	71.06%
Glucocorticoid receptor binding	-	0.7979	79.79%
Aromatase binding	-	0.9156	91.56%
PPAR gamma	-	0.7207	72.07%
Honey bee toxicity	-	0.9678	96.78%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.7521	75.21%

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	97.22%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.24%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.38%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.60%	90.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.51%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.75%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.25%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.88%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.58%	100.00%

Plants that contains it

• Allium cepa

Cross-Links

• PubChem: 192762
• NPASS: NPC249310