(2R)-2-azaniumyl-3-propylsulfanylpropanoate

Details

• Internal ID: 0459af22-da8a-4656-9f83-3dca6695815b
• 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-propylsulfanylpropanoate
• SMILES (Canonical): CCCSCC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CCCSC[C@@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
• InChI Key: WAAGBMYUYFBZIW-YFKPBYRVSA-N
• Popularity: 0 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): 93.10 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.51
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9314	93.14%
Caco-2	-	0.7803	78.03%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6433	64.33%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.8898	88.98%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9267	92.67%
P-glycoprotein inhibitior	-	0.9854	98.54%
P-glycoprotein substrate	-	0.9163	91.63%
CYP3A4 substrate	-	0.6439	64.39%
CYP2C9 substrate	-	0.5947	59.47%
CYP2D6 substrate	-	0.8431	84.31%
CYP3A4 inhibition	-	0.9769	97.69%
CYP2C9 inhibition	-	0.9102	91.02%
CYP2C19 inhibition	-	0.8935	89.35%
CYP2D6 inhibition	-	0.8531	85.31%
CYP1A2 inhibition	-	0.5454	54.54%
CYP2C8 inhibition	-	0.9633	96.33%
CYP inhibitory promiscuity	-	0.9142	91.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.4209	42.09%
Eye corrosion	+	0.4681	46.81%
Eye irritation	-	0.7297	72.97%
Skin irritation	+	0.5404	54.04%
Skin corrosion	-	0.6020	60.20%
Ames mutagenesis	-	0.7424	74.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.7934	79.34%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8120	81.20%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.6983	69.83%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6818	68.18%
Acute Oral Toxicity (c)	III	0.5849	58.49%
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	-	0.9228	92.28%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.4798	47.98%

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	95.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.11%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.97%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.26%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.61%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.59%	100.00%

Plants that contains it

• Allium cepa
• Allium sativum
• Aniba megaphylla
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Herbertus sakuraii
• Nauclea latifolia
• Orthopappus angustifolius
• Scurrula parasitica

Cross-Links

• PubChem: 40565896
• NPASS: NPC255467