(2R)-2-azaniumyl-3-butylsulfanylpropanoate

Details

• Internal ID: 953d66ed-3a41-4232-afcb-3313176fde28
• 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-azaniumyl-3-butylsulfanylpropanoate
• SMILES (Canonical): CCCCSCC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CCCCSC[C@@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C7H15NO2S/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1
• InChI Key: FFGXHYXBEDRCNM-LURJTMIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₅NO₂S
• Molecular Weight: 177.27 g/mol
• Exact Mass: 177.08234989 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -1.12
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9650	96.50%
Caco-2	-	0.7170	71.70%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.6161	61.61%
OATP2B1 inhibitior	-	0.8443	84.43%
OATP1B1 inhibitior	+	0.8804	88.04%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9600	96.00%
P-glycoprotein inhibitior	-	0.9832	98.32%
P-glycoprotein substrate	-	0.8487	84.87%
CYP3A4 substrate	-	0.6142	61.42%
CYP2C9 substrate	-	0.5947	59.47%
CYP2D6 substrate	-	0.8431	84.31%
CYP3A4 inhibition	-	0.9794	97.94%
CYP2C9 inhibition	-	0.8903	89.03%
CYP2C19 inhibition	-	0.8557	85.57%
CYP2D6 inhibition	-	0.8570	85.70%
CYP1A2 inhibition	-	0.5818	58.18%
CYP2C8 inhibition	-	0.9435	94.35%
CYP inhibitory promiscuity	-	0.9321	93.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5708	57.08%
Eye corrosion	+	0.5645	56.45%
Eye irritation	+	0.7776	77.76%
Skin irritation	+	0.5182	51.82%
Skin corrosion	-	0.7084	70.84%
Ames mutagenesis	-	0.8224	82.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.7859	78.59%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5426	54.26%
skin sensitisation	-	0.8321	83.21%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.7523	75.23%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5076	50.76%
Acute Oral Toxicity (c)	III	0.5118	51.18%
Estrogen receptor binding	-	0.8032	80.32%
Androgen receptor binding	-	0.7705	77.05%
Thyroid receptor binding	-	0.7819	78.19%
Glucocorticoid receptor binding	-	0.7879	78.79%
Aromatase binding	-	0.8976	89.76%
PPAR gamma	-	0.7000	70.00%
Honey bee toxicity	-	0.9587	95.87%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8154	81.54%

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	94.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.52%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.60%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.70%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.81%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.00%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.65%	92.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.77%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.07%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.47%	90.71%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 36690980
• NPASS: NPC209277