2-Amino-4-[(3,4,5-trihydroxyoxolan-2-yl)methylsulfanyl]butanoic acid

Details

• Internal ID: c4a315a2-8562-4065-8e46-5798ae8ee6d5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: 2-amino-4-[(3,4,5-trihydroxyoxolan-2-yl)methylsulfanyl]butanoic acid
• InChI: InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)
• InChI Key: IQFWYNFDWRYSRA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇NO₆S
• Molecular Weight: 267.30 g/mol
• Exact Mass: 267.07765844 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -2.04
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

• PD042651

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6213	62.13%
Caco-2	-	0.9406	94.06%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.3906	39.06%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9185	91.85%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9559	95.59%
P-glycoprotein inhibitior	-	0.9505	95.05%
P-glycoprotein substrate	-	0.9438	94.38%
CYP3A4 substrate	-	0.5784	57.84%
CYP2C9 substrate	-	0.8079	80.79%
CYP2D6 substrate	-	0.8385	83.85%
CYP3A4 inhibition	-	0.9536	95.36%
CYP2C9 inhibition	-	0.9195	91.95%
CYP2C19 inhibition	-	0.8705	87.05%
CYP2D6 inhibition	-	0.9257	92.57%
CYP1A2 inhibition	-	0.8210	82.10%
CYP2C8 inhibition	-	0.9577	95.77%
CYP inhibitory promiscuity	-	0.9811	98.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5916	59.16%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.9967	99.67%
Skin irritation	-	0.7551	75.51%
Skin corrosion	-	0.8316	83.16%
Ames mutagenesis	-	0.6878	68.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7862	78.62%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.6319	63.19%
skin sensitisation	-	0.8866	88.66%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8014	80.14%
Acute Oral Toxicity (c)	III	0.5272	52.72%
Estrogen receptor binding	-	0.8299	82.99%
Androgen receptor binding	-	0.7821	78.21%
Thyroid receptor binding	-	0.6290	62.90%
Glucocorticoid receptor binding	-	0.7203	72.03%
Aromatase binding	-	0.7814	78.14%
PPAR gamma	+	0.5316	53.16%
Honey bee toxicity	-	0.8424	84.24%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.9356	93.56%

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	97.68%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	88.96%	93.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.49%	92.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.58%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.24%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	83.41%	95.93%
CHEMBL2514	O95665	Neurotensin receptor 2	81.96%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.86%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.86%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.28%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 495
• LOTUS: LTS0064868
• wikiData: Q105117787