Malonic acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	4767a5c1-242a-4731-a978-9148aa7cea50
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name	propanedioic acid
SMILES (Canonical)	C(C(=O)O)C(=O)O
SMILES (Isomeric)	C(C(=O)O)C(=O)O
InChI	InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
InChI Key	OFOBLEOULBTSOW-UHFFFAOYSA-N
Popularity	7,679 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃H₄O₄
Molecular Weight	104.06 g/mol
Exact Mass	104.01095860 g/mol
Topological Polar Surface Area (TPSA)	74.60 Å²
XlogP	-0.80
Atomic LogP (AlogP)	-0.45
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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propanedioic acid

141-82-2

Dicarboxymethane

Carboxyacetic acid

Methanedicarboxylic acid

malonate

Kyselina malonova

USAF EK-695

1,3-Propanedioic acid

9KX7ZMG0MK

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5769	57.69%
Caco-2	-	0.6185	61.85%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7101	71.01%
OATP2B1 inhibitior	-	0.8641	86.41%
OATP1B1 inhibitior	+	0.9739	97.39%
OATP1B3 inhibitior	+	0.9600	96.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9689	96.89%
P-glycoprotein inhibitior	-	0.9844	98.44%
P-glycoprotein substrate	-	0.9937	99.37%
CYP3A4 substrate	-	0.8490	84.90%
CYP2C9 substrate	+	0.6532	65.32%
CYP2D6 substrate	-	0.8621	86.21%
CYP3A4 inhibition	-	0.8814	88.14%
CYP2C9 inhibition	-	0.9715	97.15%
CYP2C19 inhibition	-	0.9730	97.30%
CYP2D6 inhibition	-	0.9554	95.54%
CYP1A2 inhibition	-	0.9553	95.53%
CYP2C8 inhibition	-	0.9975	99.75%
CYP inhibitory promiscuity	-	0.9905	99.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6220	62.20%
Carcinogenicity (trinary)	Non-required	0.7698	76.98%
Eye corrosion	+	0.8569	85.69%
Eye irritation	+	0.9920	99.20%
Skin irritation	+	0.6345	63.45%
Skin corrosion	+	0.6730	67.30%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8093	80.93%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.9434	94.34%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5149	51.49%
Acute Oral Toxicity (c)	III	0.8878	88.78%
Estrogen receptor binding	-	0.9553	95.53%
Androgen receptor binding	-	0.9479	94.79%
Thyroid receptor binding	-	0.8575	85.75%
Glucocorticoid receptor binding	-	0.9028	90.28%
Aromatase binding	-	0.9247	92.47%
PPAR gamma	-	0.7483	74.83%
Honey bee toxicity	-	0.9788	97.88%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.9800	98.00%
Fish aquatic toxicity	-	0.6893	68.93%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	85.58%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.64%	90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Cheirolophus canariensis

Eremophila fraseri

Lotus corniculatus subsp. corniculatus