Qzpmjuuyirzjkd-uhfffaoysa-

Details

• Internal ID: 22adb3f0-202f-4daa-9d52-4c22beb90238
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Gamma-keto acids and derivatives
• IUPAC Name: 4-[5-(1-hydroxyethyl)furan-2-yl]-4-oxobutanoic acid
• SMILES (Canonical): CC(C1=CC=C(O1)C(=O)CCC(=O)O)O
• SMILES (Isomeric): CC(C1=CC=C(O1)C(=O)CCC(=O)O)O
• InChI: InChI=1S/C10H12O5/c1-6(11)8-3-4-9(15-8)7(12)2-5-10(13)14/h3-4,6,11H,2,5H2,1H3,(H,13,14)
• InChI Key: QZPMJUUYIRZJKD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₅
• Molecular Weight: 212.20 g/mol
• Exact Mass: 212.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• QZPMJUUYIRZJKD-UHFFFAOYSA-
• AKOS040737216
• InChI=1/C10H12O5/c1-6(11)8-3-4-9(15-8)7(12)2-5-10(13)14/h3-4,6,11H,2,5H2,1H3,(H,13,14)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8823	88.23%
Caco-2	-	0.6334	63.34%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8507	85.07%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9551	95.51%
P-glycoprotein inhibitior	-	0.9815	98.15%
P-glycoprotein substrate	-	0.8934	89.34%
CYP3A4 substrate	-	0.6764	67.64%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8433	84.33%
CYP3A4 inhibition	-	0.9742	97.42%
CYP2C9 inhibition	-	0.9444	94.44%
CYP2C19 inhibition	-	0.9190	91.90%
CYP2D6 inhibition	-	0.9718	97.18%
CYP1A2 inhibition	-	0.7948	79.48%
CYP2C8 inhibition	-	0.9685	96.85%
CYP inhibitory promiscuity	-	0.9727	97.27%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5802	58.02%
Eye corrosion	-	0.7064	70.64%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.5861	58.61%
Skin corrosion	+	0.5152	51.52%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8268	82.68%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	+	0.6102	61.02%
skin sensitisation	-	0.8674	86.74%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.9086	90.86%
Acute Oral Toxicity (c)	III	0.8097	80.97%
Estrogen receptor binding	-	0.8696	86.96%
Androgen receptor binding	-	0.7956	79.56%
Thyroid receptor binding	-	0.7623	76.23%
Glucocorticoid receptor binding	-	0.5728	57.28%
Aromatase binding	-	0.8795	87.95%
PPAR gamma	-	0.7002	70.02%
Honey bee toxicity	-	0.9253	92.53%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.6927	69.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.73%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.37%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	88.51%	90.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.96%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	84.66%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.84%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.26%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.44%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11658554
• LOTUS: LTS0043219
• wikiData: Q104196392