Ethyl Lactate

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	3d5d3a1b-f88c-4405-bc6e-c1bab1bed4ac
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name	ethyl 2-hydroxypropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3
InChI Key	LZCLXQDLBQLTDK-UHFFFAOYSA-N
Popularity	396 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₁₀O₃
Molecular Weight	118.13 g/mol
Exact Mass	118.062994177 g/mol
Topological Polar Surface Area (TPSA)	46.50 Å²
XlogP	0.20
Atomic LogP (AlogP)	-0.07
H-Bond Acceptor	3
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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97-64-3

Ethyl 2-hydroxypropanoate

Actylol

Solactol

Acytol

Ethyl 2-hydroxypropionate

Propanoic acid, 2-hydroxy-, ethyl ester

Lactate d'ethyle

2-Hydroxypropanoic acid ethyl ester

Ethyl alpha-hydroxypropionate

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	+	0.9685	96.85%
Caco-2	-	0.6625	66.25%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8705	87.05%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9579	95.79%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9304	93.04%
P-glycoprotein inhibitior	-	0.9869	98.69%
P-glycoprotein substrate	-	0.9949	99.49%
CYP3A4 substrate	-	0.7050	70.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.9526	95.26%
CYP2C9 inhibition	-	0.8942	89.42%
CYP2C19 inhibition	-	0.9504	95.04%
CYP2D6 inhibition	-	0.9442	94.42%
CYP1A2 inhibition	-	0.8891	88.91%
CYP2C8 inhibition	-	0.9949	99.49%
CYP inhibitory promiscuity	-	0.8284	82.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6523	65.23%
Carcinogenicity (trinary)	Non-required	0.6924	69.24%
Eye corrosion	+	0.8286	82.86%
Eye irritation	+	0.9726	97.26%
Skin irritation	+	0.5347	53.47%
Skin corrosion	-	0.7811	78.11%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7768	77.68%
Micronuclear	-	0.9026	90.26%
Hepatotoxicity	-	0.5241	52.41%
skin sensitisation	+	0.6708	67.08%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.4791	47.91%
Acute Oral Toxicity (c)	IV	0.6469	64.69%
Estrogen receptor binding	-	0.8901	89.01%
Androgen receptor binding	-	0.8785	87.85%
Thyroid receptor binding	-	0.8938	89.38%
Glucocorticoid receptor binding	-	0.9133	91.33%
Aromatase binding	-	0.8160	81.60%
PPAR gamma	-	0.9155	91.55%
Honey bee toxicity	-	0.9448	94.48%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.5832	58.32%

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	94.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.00%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.58%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.99%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.57%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.25%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.92%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.57%	99.17%

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.

Atractylodes lancea

Atractylodes macrocephala