4-Oxopentanoate

Details

• Internal ID: ab9c9ff0-17f8-47f0-bc0c-8a18e473b908
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Gamma-keto acids and derivatives
• IUPAC Name: 4-oxopentanoate
• SMILES (Canonical): CC(=O)CCC(=O)[O-]
• SMILES (Isomeric): CC(=O)CCC(=O)[O-]
• InChI: InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1
• InChI Key: JOOXCMJARBKPKM-UHFFFAOYSA-M
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₇O₃-
• Molecular Weight: 115.11 g/mol
• Exact Mass: 115.039519081 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.89
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• levulinate
• 4-oxovalerate
• laevulinate
• levulate
• 4-ketovalerate
• gamma-ketovalerate
• 3-acetylpropionate
• beta-acetylpropionate
• NCGC00166102-01
• CHEBI:39150
• JOOXCMJARBKPKM-UHFFFAOYSA-M
• DTXSID101304909
• Pentanoic acid, 4-oxo-, ion(1-)
• Q27118159
• 10402-70-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9377	93.77%
Caco-2	+	0.6871	68.71%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8334	83.34%
OATP2B1 inhibitior	-	0.8450	84.50%
OATP1B1 inhibitior	+	0.9410	94.10%
OATP1B3 inhibitior	+	0.9585	95.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9571	95.71%
P-glycoprotein inhibitior	-	0.9784	97.84%
P-glycoprotein substrate	-	0.9817	98.17%
CYP3A4 substrate	-	0.7465	74.65%
CYP2C9 substrate	-	0.5853	58.53%
CYP2D6 substrate	-	0.8820	88.20%
CYP3A4 inhibition	-	0.9825	98.25%
CYP2C9 inhibition	-	0.9342	93.42%
CYP2C19 inhibition	-	0.9312	93.12%
CYP2D6 inhibition	-	0.9571	95.71%
CYP1A2 inhibition	-	0.6435	64.35%
CYP2C8 inhibition	-	0.9917	99.17%
CYP inhibitory promiscuity	-	0.9759	97.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5753	57.53%
Carcinogenicity (trinary)	Non-required	0.7137	71.37%
Eye corrosion	+	0.9843	98.43%
Eye irritation	+	0.9736	97.36%
Skin irritation	+	0.7763	77.63%
Skin corrosion	+	0.7632	76.32%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8100	81.00%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.9024	90.24%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.7309	73.09%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5938	59.38%
Acute Oral Toxicity (c)	III	0.8554	85.54%
Estrogen receptor binding	-	0.9578	95.78%
Androgen receptor binding	-	0.9486	94.86%
Thyroid receptor binding	-	0.9372	93.72%
Glucocorticoid receptor binding	-	0.9388	93.88%
Aromatase binding	-	0.9362	93.62%
PPAR gamma	-	0.8495	84.95%
Honey bee toxicity	-	0.9389	93.89%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.3904	39.04%

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	93.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.00%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.95%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.55%	99.17%

Plants that contains it

• Catharanthus roseus

Cross-Links

• PubChem: 5177120
• NPASS: NPC7818