GlyTouCan:G68018UO

Details

• Internal ID: c5f5e7fa-7468-468c-a8a3-00004aaa221c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: N-(5-amino-4,6-dihydroxy-2-methyloxan-3-yl)acetamide
• InChI: InChI=1S/C8H16N2O4/c1-3-6(10-4(2)11)7(12)5(9)8(13)14-3/h3,5-8,12-13H,9H2,1-2H3,(H,10,11)
• InChI Key: ZYOOPUKZQZPXPK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆N₂O₄
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.11100700 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -2.08
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8280	82.80%
Caco-2	-	0.8600	86.00%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5098	50.98%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8623	86.23%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9486	94.86%
P-glycoprotein inhibitior	-	0.9385	93.85%
P-glycoprotein substrate	-	0.8282	82.82%
CYP3A4 substrate	-	0.5584	55.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8027	80.27%
CYP3A4 inhibition	-	0.6887	68.87%
CYP2C9 inhibition	-	0.9531	95.31%
CYP2C19 inhibition	-	0.9171	91.71%
CYP2D6 inhibition	-	0.9599	95.99%
CYP1A2 inhibition	-	0.9210	92.10%
CYP2C8 inhibition	-	0.9408	94.08%
CYP inhibitory promiscuity	-	0.9691	96.91%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7515	75.15%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9956	99.56%
Skin irritation	-	0.8083	80.83%
Skin corrosion	-	0.9681	96.81%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7638	76.38%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6194	61.94%
skin sensitisation	-	0.9032	90.32%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6405	64.05%
Acute Oral Toxicity (c)	III	0.5137	51.37%
Estrogen receptor binding	-	0.8284	82.84%
Androgen receptor binding	-	0.9258	92.58%
Thyroid receptor binding	-	0.6128	61.28%
Glucocorticoid receptor binding	-	0.8528	85.28%
Aromatase binding	-	0.8130	81.30%
PPAR gamma	-	0.7689	76.89%
Honey bee toxicity	-	0.8749	87.49%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.8859	88.59%

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	93.03%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.06%	85.14%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.15%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.68%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.79%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.63%	87.67%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.47%	94.33%
CHEMBL4040	P28482	MAP kinase ERK2	82.27%	83.82%
CHEMBL2581	P07339	Cathepsin D	81.80%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.38%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 77274357
• LOTUS: LTS0094684
• wikiData: Q105386311