S-Propylcysteine

Details

• Internal ID: 9d4ccecc-f73d-4668-86ae-6833875bd83a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives
• IUPAC Name: 2-amino-3-propylsulfanylpropanoic acid
• SMILES (Canonical): CCCSCC(C(=O)O)N
• SMILES (Isomeric): CCCSCC(C(=O)O)N
• InChI: InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
• InChI Key: WAAGBMYUYFBZIW-UHFFFAOYSA-N
• Popularity: 26 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: -1.80
• Atomic LogP (AlogP): 0.54
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 65309-79-7
• 2-AMINO-3-(PROPYLSULFANYL)PROPANOIC ACID
• Propylcysteine #
• 2-Amino-3-(propylthio)propionic acid
• S-Propyl-DL-cycteine
• DL-Cysteine, S-propyl-
• b-methyl-S-ethyl cysteine
• SCHEMBL1157636
• CHEBI:176473
• WAAGBMYUYFBZIW-UHFFFAOYSA-N
• 2-amino-3-propylsulanylpropanoic acid
• AKOS000176316
• AKOS026728163
• EN300-58150
• 2-AMINO-3-(PROPYLSULFANYL)PROPANOICACID
• AB01007412-01

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9647	96.47%
Caco-2	-	0.7803	78.03%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.7492	74.92%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9267	92.67%
P-glycoprotein inhibitior	-	0.9854	98.54%
P-glycoprotein substrate	-	0.9582	95.82%
CYP3A4 substrate	-	0.7381	73.81%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8150	81.50%
CYP3A4 inhibition	-	0.9293	92.93%
CYP2C9 inhibition	-	0.9180	91.80%
CYP2C19 inhibition	-	0.9160	91.60%
CYP2D6 inhibition	-	0.8853	88.53%
CYP1A2 inhibition	+	0.6638	66.38%
CYP2C8 inhibition	-	0.9609	96.09%
CYP inhibitory promiscuity	-	0.9831	98.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Danger	0.6625	66.25%
Eye corrosion	-	0.8404	84.04%
Eye irritation	-	0.7297	72.97%
Skin irritation	-	0.6897	68.97%
Skin corrosion	-	0.6406	64.06%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7934	79.34%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8193	81.93%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6427	64.27%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8289	82.89%
Acute Oral Toxicity (c)	III	0.6070	60.70%
Estrogen receptor binding	-	0.9382	93.82%
Androgen receptor binding	-	0.8617	86.17%
Thyroid receptor binding	-	0.8230	82.30%
Glucocorticoid receptor binding	-	0.8219	82.19%
Aromatase binding	-	0.8876	88.76%
PPAR gamma	-	0.6095	60.95%
Honey bee toxicity	-	0.9756	97.56%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.5743	57.43%

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	97.65%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.67%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.72%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.35%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.06%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.57%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	82.45%	95.93%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.38%	100.00%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 125198
• NPASS: NPC275492