CID 146684236

Details

• Internal ID: 545e290a-8b28-4d4c-ac26-c418c1543545
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-6-[(2S,3R)-3-hydroxybutan-2-yl]-3-methylpyran-2-one
• InChI: InChI=1S/C10H14O4/c1-5(7(3)11)9-4-8(12)6(2)10(13)14-9/h4-5,7,11-12H,1-3H3/t5-,7+/m0/s1
• InChI Key: HCULHNPJKWMRJT-CAHLUQPWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.14
• 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	+	0.9316	93.16%
Caco-2	+	0.8122	81.22%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8707	87.07%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.9190	91.90%
OATP1B3 inhibitior	+	0.9639	96.39%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9272	92.72%
P-glycoprotein inhibitior	-	0.9647	96.47%
P-glycoprotein substrate	-	0.9593	95.93%
CYP3A4 substrate	-	0.6801	68.01%
CYP2C9 substrate	+	0.6576	65.76%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.8937	89.37%
CYP2C9 inhibition	-	0.9090	90.90%
CYP2C19 inhibition	-	0.9414	94.14%
CYP2D6 inhibition	-	0.9659	96.59%
CYP1A2 inhibition	-	0.8647	86.47%
CYP2C8 inhibition	-	0.9699	96.99%
CYP inhibitory promiscuity	-	0.8637	86.37%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8439	84.39%
Carcinogenicity (trinary)	Non-required	0.7410	74.10%
Eye corrosion	-	0.8309	83.09%
Eye irritation	-	0.8314	83.14%
Skin irritation	+	0.5637	56.37%
Skin corrosion	-	0.9485	94.85%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7407	74.07%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5473	54.73%
skin sensitisation	-	0.8310	83.10%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7515	75.15%
Acute Oral Toxicity (c)	II	0.5031	50.31%
Estrogen receptor binding	-	0.8654	86.54%
Androgen receptor binding	-	0.6241	62.41%
Thyroid receptor binding	+	0.5489	54.89%
Glucocorticoid receptor binding	-	0.7516	75.16%
Aromatase binding	-	0.8366	83.66%
PPAR gamma	-	0.6978	69.78%
Honey bee toxicity	-	0.9544	95.44%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.8458	84.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.26%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.87%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.88%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.82%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.68%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.55%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.15%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.76%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684236
• LOTUS: LTS0099753
• wikiData: Q105025998