4-Oxopentanal

Details

• Internal ID: 1995e074-00cf-4c36-aa02-d04a442a6cea
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Alpha-hydrogen aldehydes
• IUPAC Name: 4-oxopentanal
• SMILES (Canonical): CC(=O)CCC=O
• SMILES (Isomeric): CC(=O)CCC=O
• InChI: InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h4H,2-3H2,1H3
• InChI Key: KEHNRUNQZGRQHU-UHFFFAOYSA-N
• Popularity: 111 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₈O₂
• Molecular Weight: 100.12 g/mol
• Exact Mass: 100.052429494 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 626-96-0
• Pentanal, 4-oxo-
• BL58BK264G
• CHEBI:87363
• DTXSID60211655
• RefChem:100286
• GlyTouCan:G35798LO
• DTXCID90134146
• G35798LO
• 877-332-5
• Levulinaldehyde
• 4-oxo-pentanal
• MFCD12545900
• 1,4-pentanedione
• 2,5-pentanedione
• pentane-2,5-dione
• Lavulinaldehyd
• Levulinaldehyde; 3-Acetyl-1-propanal; 4-Ketovaleraldehyde; 5-Oxo-2-pentanone; Levulinic aldehyde
• QUINACRINE_met029
• UNII-BL58BK264G
• SCHEMBL114222
• SCHEMBL301539
• SCHEMBL8334432
• HYDROXYCHLOROQUINE_met049
• KEHNRUNQZGRQHU-UHFFFAOYSA-N
• AAA62696
• AKOS022632592
• AS-77767
• SY282411
• P17049
• Q26841304

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.7735	77.35%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6945	69.45%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9077	90.77%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9293	92.93%
P-glycoprotein inhibitior	-	0.9854	98.54%
P-glycoprotein substrate	-	0.9678	96.78%
CYP3A4 substrate	-	0.7229	72.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7742	77.42%
CYP3A4 inhibition	-	0.9734	97.34%
CYP2C9 inhibition	-	0.9439	94.39%
CYP2C19 inhibition	-	0.9294	92.94%
CYP2D6 inhibition	-	0.9579	95.79%
CYP1A2 inhibition	+	0.5124	51.24%
CYP2C8 inhibition	-	0.9929	99.29%
CYP inhibitory promiscuity	-	0.9440	94.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5411	54.11%
Carcinogenicity (trinary)	Non-required	0.7602	76.02%
Eye corrosion	+	0.9957	99.57%
Eye irritation	+	0.9775	97.75%
Skin irritation	+	0.8969	89.69%
Skin corrosion	+	0.7496	74.96%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8019	80.19%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.5704	57.04%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6580	65.80%
Acute Oral Toxicity (c)	III	0.8456	84.56%
Estrogen receptor binding	-	0.9713	97.13%
Androgen receptor binding	-	0.9557	95.57%
Thyroid receptor binding	-	0.9133	91.33%
Glucocorticoid receptor binding	-	0.9401	94.01%
Aromatase binding	-	0.9129	91.29%
PPAR gamma	-	0.8788	87.88%
Honey bee toxicity	-	0.9595	95.95%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.7515	75.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	91.29%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.42%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.93%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.53%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 164702
• NPASS: NPC77218