S-(1-Propenylthio)-L-cysteine

Details

• Internal ID: e5c2c37f-ef82-46dd-9bad-240e5a6af88c
• 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-[[(E)-prop-1-enyl]disulfanyl]propanoic acid
• InChI: InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1
• InChI Key: UONBGLRRZCOLDM-HRJJCQLASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₂S₂
• Molecular Weight: 193.30 g/mol
• Exact Mass: 193.02312094 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• trans-S-(1-Propenyl)-cysteine disulfide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	-	0.9315	93.15%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5665	56.65%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9298	92.98%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9271	92.71%
P-glycoprotein inhibitior	-	0.9861	98.61%
P-glycoprotein substrate	-	0.9543	95.43%
CYP3A4 substrate	-	0.7114	71.14%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.8344	83.44%
CYP3A4 inhibition	-	0.8076	80.76%
CYP2C9 inhibition	-	0.9054	90.54%
CYP2C19 inhibition	-	0.9324	93.24%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.8863	88.63%
CYP2C8 inhibition	-	0.9782	97.82%
CYP inhibitory promiscuity	-	0.9756	97.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6681	66.81%
Eye corrosion	-	0.9626	96.26%
Eye irritation	-	0.9242	92.42%
Skin irritation	-	0.6887	68.87%
Skin corrosion	-	0.6671	66.71%
Ames mutagenesis	-	0.6678	66.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7560	75.60%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.9036	90.36%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8355	83.55%
Acute Oral Toxicity (c)	III	0.7470	74.70%
Estrogen receptor binding	-	0.8220	82.20%
Androgen receptor binding	-	0.8408	84.08%
Thyroid receptor binding	-	0.7349	73.49%
Glucocorticoid receptor binding	-	0.6088	60.88%
Aromatase binding	-	0.8875	88.75%
PPAR gamma	-	0.6924	69.24%
Honey bee toxicity	-	0.9410	94.10%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.5634	56.34%

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	96.45%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.08%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.96%	92.29%
CHEMBL221	P23219	Cyclooxygenase-1	89.39%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.37%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.87%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.84%	98.95%

Plants that contains it

• Allium cepa

Cross-Links

• PubChem: 58219330
• NPASS: NPC38508