2-Amino-3-pent-3-enylsulfinylpropanoic acid

Details

• Internal ID: 8e85ad47-0f19-4fc7-99be-ec381dead11d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-amino-3-pent-3-enylsulfinylpropanoic acid
• SMILES (Canonical): CC=CCCS(=O)CC(C(=O)O)N
• SMILES (Isomeric): CC=CCCS(=O)CC(C(=O)O)N
• InChI: InChI=1S/C8H15NO3S/c1-2-3-4-5-13(12)6-7(9)8(10)11/h2-3,7H,4-6,9H2,1H3,(H,10,11)
• InChI Key: DQSWMMDCLPVZJS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NO₃S
• Molecular Weight: 205.28 g/mol
• Exact Mass: 205.07726451 g/mol
• Topological Polar Surface Area (TPSA): 99.60 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): 0.11
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7883	78.83%
Caco-2	-	0.6243	62.43%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5603	56.03%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8597	85.97%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8685	86.85%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.9381	93.81%
CYP3A4 substrate	-	0.6552	65.52%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.8174	81.74%
CYP3A4 inhibition	-	0.8163	81.63%
CYP2C9 inhibition	-	0.8831	88.31%
CYP2C19 inhibition	-	0.8764	87.64%
CYP2D6 inhibition	-	0.9166	91.66%
CYP1A2 inhibition	-	0.7104	71.04%
CYP2C8 inhibition	-	0.9520	95.20%
CYP inhibitory promiscuity	-	0.9936	99.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5604	56.04%
Carcinogenicity (trinary)	Non-required	0.4942	49.42%
Eye corrosion	-	0.9516	95.16%
Eye irritation	-	0.9597	95.97%
Skin irritation	-	0.7682	76.82%
Skin corrosion	-	0.8764	87.64%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7333	73.33%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.5175	51.75%
skin sensitisation	-	0.8325	83.25%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7888	78.88%
Acute Oral Toxicity (c)	III	0.5803	58.03%
Estrogen receptor binding	-	0.8618	86.18%
Androgen receptor binding	-	0.8338	83.38%
Thyroid receptor binding	-	0.8831	88.31%
Glucocorticoid receptor binding	-	0.5954	59.54%
Aromatase binding	-	0.8201	82.01%
PPAR gamma	-	0.7110	71.10%
Honey bee toxicity	-	0.9486	94.86%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.6673	66.73%

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	97.02%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.15%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.23%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.34%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.43%	92.29%
CHEMBL2581	P07339	Cathepsin D	86.98%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.28%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.08%	94.45%

Plants that contains it

• Allium cepa

Cross-Links

• PubChem: 74397081
• LOTUS: LTS0189341
• wikiData: Q104987125