(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoic acid

Details

• Internal ID: e114e7e3-a81e-4b9e-95e5-1e75c31e1da6
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoic acid
• InChI: InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8-,9+/m1/s1
• InChI Key: IVOODSRSVJPWLY-XAVMHZPKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₄
• Molecular Weight: 202.25 g/mol
• Exact Mass: 202.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 60761-12-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9185	91.85%
Caco-2	-	0.7129	71.29%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6657	66.57%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9682	96.82%
P-glycoprotein inhibitior	-	0.9680	96.80%
P-glycoprotein substrate	-	0.9506	95.06%
CYP3A4 substrate	-	0.5982	59.82%
CYP2C9 substrate	-	0.5759	57.59%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.8051	80.51%
CYP2C9 inhibition	-	0.8726	87.26%
CYP2C19 inhibition	-	0.8792	87.92%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.7576	75.76%
CYP2C8 inhibition	-	0.9761	97.61%
CYP inhibitory promiscuity	-	0.9395	93.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7174	71.74%
Eye corrosion	-	0.8807	88.07%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.6378	63.78%
Skin corrosion	-	0.9208	92.08%
Ames mutagenesis	-	0.6591	65.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.8353	83.53%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5459	54.59%
skin sensitisation	-	0.8745	87.45%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5414	54.14%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4583	45.83%
Acute Oral Toxicity (c)	III	0.6823	68.23%
Estrogen receptor binding	-	0.5933	59.33%
Androgen receptor binding	-	0.8721	87.21%
Thyroid receptor binding	-	0.7285	72.85%
Glucocorticoid receptor binding	-	0.6128	61.28%
Aromatase binding	-	0.8119	81.19%
PPAR gamma	-	0.7439	74.39%
Honey bee toxicity	-	0.9787	97.87%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.8252	82.52%

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	94.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.54%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.67%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.47%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	84.86%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.37%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.35%	93.56%
CHEMBL274	P51681	C-C chemokine receptor type 5	82.71%	98.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.30%	99.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.46%	96.38%
CHEMBL3401	O75469	Pregnane X receptor	80.39%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.07%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11805769
• LOTUS: LTS0035612
• wikiData: Q105121186