[(2R,3S,4S)-2,4-diethoxyoxolan-3-yl]methanol

Details

• Internal ID: 0f6bcd6c-f314-490a-ac84-1251771ad112
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: [(2R,3S,4S)-2,4-diethoxyoxolan-3-yl]methanol
• InChI: InChI=1S/C9H18O4/c1-3-11-8-6-13-9(12-4-2)7(8)5-10/h7-10H,3-6H2,1-2H3/t7-,8+,9+/m0/s1
• InChI Key: OZCHIANHIUSSOX-DJLDLDEBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O₄
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.12050905 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7923	79.23%
Caco-2	+	0.5809	58.09%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6552	65.52%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9473	94.73%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9049	90.49%
P-glycoprotein inhibitior	-	0.9385	93.85%
P-glycoprotein substrate	-	0.9187	91.87%
CYP3A4 substrate	-	0.5560	55.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8528	85.28%
CYP3A4 inhibition	-	0.7491	74.91%
CYP2C9 inhibition	-	0.7621	76.21%
CYP2C19 inhibition	-	0.6360	63.60%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	-	0.7854	78.54%
CYP2C8 inhibition	-	0.9340	93.40%
CYP inhibitory promiscuity	-	0.6596	65.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9008	90.08%
Carcinogenicity (trinary)	Non-required	0.6351	63.51%
Eye corrosion	-	0.9720	97.20%
Eye irritation	+	0.6580	65.80%
Skin irritation	-	0.7599	75.99%
Skin corrosion	-	0.9618	96.18%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6692	66.92%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6873	68.73%
skin sensitisation	-	0.8723	87.23%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.5801	58.01%
Acute Oral Toxicity (c)	IV	0.4684	46.84%
Estrogen receptor binding	-	0.7929	79.29%
Androgen receptor binding	-	0.7772	77.72%
Thyroid receptor binding	-	0.6231	62.31%
Glucocorticoid receptor binding	-	0.8299	82.99%
Aromatase binding	-	0.8760	87.60%
PPAR gamma	-	0.6921	69.21%
Honey bee toxicity	-	0.8684	86.84%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	88.74%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.04%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.42%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.55%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	80.98%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.68%	99.17%

Plants that contains it

• Brachystemma calycinum

Cross-Links

• PubChem: 162918830
• LOTUS: LTS0262829
• wikiData: Q105203677