Calcium 4-oxopentanoate dihydrate

Details

• Internal ID: 3ebc7d22-759a-49d3-80bb-1df2324ed396
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Gamma-keto acids and derivatives
• IUPAC Name: calcium;4-oxopentanoate;dihydrate
• SMILES (Canonical): CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].O.O.[Ca+2]
• SMILES (Isomeric): CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].O.O.[Ca+2]
• InChI: InChI=1S/2C5H8O3.Ca.2H2O/c2*1-4(6)2-3-5(7)8;;;/h2*2-3H2,1H3,(H,7,8);;2*1H2/q;;+2;;/p-2
• InChI Key: WQFDRFDIWAMOPA-UHFFFAOYSA-L
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈CaO₈
• Molecular Weight: 306.32 g/mol
• Exact Mass: 306.0627584 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -3.82
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• C10H14CaO6.2H2O
• Calcium Levulinate [USAN]
• Levulinic Acid Calcium Salt
• Levulinic acid calcium salt dihydrate
• C10-H14-Ca-O6.2H2-O
• Levulinic acid, calcium salt, dihydrate
• Pentanoic acid, 4-oxo-, calcium salt, dihydrate
• Pentanoic acid, 4-oxo-, calcium salt, trihydrate
• calcium 4-oxopentanoate dihydrate
• MFCD00211352

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6668	66.68%
Caco-2	+	0.6334	63.34%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8128	81.28%
OATP2B1 inhibitior	-	0.8379	83.79%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9731	97.31%
P-glycoprotein inhibitior	-	0.9615	96.15%
P-glycoprotein substrate	-	0.9755	97.55%
CYP3A4 substrate	-	0.7288	72.88%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8847	88.47%
CYP3A4 inhibition	-	0.9437	94.37%
CYP2C9 inhibition	-	0.9044	90.44%
CYP2C19 inhibition	-	0.9206	92.06%
CYP2D6 inhibition	-	0.9243	92.43%
CYP1A2 inhibition	-	0.7662	76.62%
CYP2C8 inhibition	-	0.9873	98.73%
CYP inhibitory promiscuity	-	0.9841	98.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6338	63.38%
Carcinogenicity (trinary)	Non-required	0.7926	79.26%
Eye corrosion	+	0.4602	46.02%
Eye irritation	+	0.9788	97.88%
Skin irritation	-	0.7243	72.43%
Skin corrosion	-	0.7497	74.97%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7924	79.24%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5326	53.26%
skin sensitisation	-	0.9176	91.76%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.7914	79.14%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.5885	58.85%
Acute Oral Toxicity (c)	III	0.8950	89.50%
Estrogen receptor binding	-	0.9534	95.34%
Androgen receptor binding	-	0.8975	89.75%
Thyroid receptor binding	-	0.9285	92.85%
Glucocorticoid receptor binding	-	0.9306	93.06%
Aromatase binding	-	0.9094	90.94%
PPAR gamma	-	0.8419	84.19%
Honey bee toxicity	-	0.9036	90.36%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.6492	64.92%

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	93.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.26%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.55%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.57%	94.45%

Plants that contains it

• Catharanthus roseus

Cross-Links

• PubChem: 44134800
• NPASS: NPC248139