GlyTouCan:G87112VH

Details

• Internal ID: 3f5ba1b6-e9e0-41e2-91d6-52b2de6d122a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: 4-ethoxy-6-methyloxane-2,5-diol
• InChI: InChI=1S/C8H16O4/c1-3-11-6-4-7(9)12-5(2)8(6)10/h5-10H,3-4H2,1-2H3
• InChI Key: MXKAFWGWKGCIIB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₄
• Molecular Weight: 176.21 g/mol
• Exact Mass: 176.10485899 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.12
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6334	63.34%
Caco-2	-	0.5469	54.69%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7857	78.57%
OATP2B1 inhibitior	-	0.8454	84.54%
OATP1B1 inhibitior	+	0.9388	93.88%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9508	95.08%
P-glycoprotein inhibitior	-	0.9672	96.72%
P-glycoprotein substrate	-	0.8939	89.39%
CYP3A4 substrate	-	0.5372	53.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8142	81.42%
CYP3A4 inhibition	-	0.9019	90.19%
CYP2C9 inhibition	-	0.9060	90.60%
CYP2C19 inhibition	-	0.8341	83.41%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	-	0.9274	92.74%
CYP2C8 inhibition	-	0.9681	96.81%
CYP inhibitory promiscuity	-	0.8884	88.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6688	66.88%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.8188	81.88%
Skin irritation	-	0.8368	83.68%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	+	0.5446	54.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6873	68.73%
Micronuclear	-	0.6926	69.26%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8813	88.13%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6077	60.77%
Acute Oral Toxicity (c)	III	0.6822	68.22%
Estrogen receptor binding	-	0.8135	81.35%
Androgen receptor binding	-	0.9021	90.21%
Thyroid receptor binding	-	0.6076	60.76%
Glucocorticoid receptor binding	-	0.8096	80.96%
Aromatase binding	-	0.8168	81.68%
PPAR gamma	-	0.8445	84.45%
Honey bee toxicity	-	0.8328	83.28%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.5952	59.52%

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	95.72%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.37%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.28%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.38%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	86.95%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.37%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.70%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.30%	95.89%

Plants that contains it

• Dianthus chinensis

Cross-Links

• PubChem: 133627136
• LOTUS: LTS0112878
• wikiData: Q105174244