S-butanoyl-L-cysteine S-oxide

Details

• Internal ID: 0b81e0e8-21f5-468a-88a2-739f4c087519
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2R)-2-azaniumyl-3-butylsulfinylpropanoate
• SMILES (Canonical): CCCCS(=O)CC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CCCCS(=O)C[C@@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12?/m0/s1
• InChI Key: CBFHOPPJBYHALQ-RLWMBFFFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₅NO₃S
• Molecular Weight: 193.27 g/mol
• Exact Mass: 193.07726451 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -2.10
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• S-butanoyl-L-cysteine S-oxide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8893	88.93%
Caco-2	-	0.6915	69.15%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5623	56.23%
OATP2B1 inhibitior	-	0.8442	84.42%
OATP1B1 inhibitior	+	0.8732	87.32%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9477	94.77%
P-glycoprotein inhibitior	-	0.9732	97.32%
P-glycoprotein substrate	-	0.7902	79.02%
CYP3A4 substrate	-	0.6156	61.56%
CYP2C9 substrate	-	0.5947	59.47%
CYP2D6 substrate	-	0.8403	84.03%
CYP3A4 inhibition	-	0.9200	92.00%
CYP2C9 inhibition	-	0.8030	80.30%
CYP2C19 inhibition	-	0.7799	77.99%
CYP2D6 inhibition	-	0.8935	89.35%
CYP1A2 inhibition	-	0.7372	73.72%
CYP2C8 inhibition	-	0.9311	93.11%
CYP inhibitory promiscuity	-	0.9650	96.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5612	56.12%
Carcinogenicity (trinary)	Non-required	0.6575	65.75%
Eye corrosion	-	0.8930	89.30%
Eye irritation	-	0.7179	71.79%
Skin irritation	-	0.7356	73.56%
Skin corrosion	-	0.8826	88.26%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7589	75.89%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5002	50.02%
skin sensitisation	-	0.8456	84.56%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7175	71.75%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5704	57.04%
Acute Oral Toxicity (c)	III	0.5547	55.47%
Estrogen receptor binding	-	0.8607	86.07%
Androgen receptor binding	-	0.7818	78.18%
Thyroid receptor binding	-	0.8794	87.94%
Glucocorticoid receptor binding	-	0.7648	76.48%
Aromatase binding	-	0.9056	90.56%
PPAR gamma	-	0.7281	72.81%
Honey bee toxicity	-	0.9669	96.69%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6152	61.52%
Fish aquatic toxicity	+	0.8791	87.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.61%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	96.49%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.45%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.42%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.19%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.73%	92.86%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.15%	92.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.32%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.39%	90.71%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.08%	85.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.77%	91.24%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 91820237
• NPASS: NPC106430