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2-Hydroxyisobutyric acid

Table of Contents

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 0856b2e4-3019-4d22-ade8-1380d4244c0d
Taxonomy Organic acids and derivatives > Hydroxy acids and derivatives > Alpha hydroxy acids and derivatives
IUPAC Name 2-hydroxy-2-methylpropanoic acid
SMILES (Canonical) CC(C)(C(=O)O)O
SMILES (Isomeric) CC(C)(C(=O)O)O
InChI InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
InChI Key BWLBGMIXKSTLSX-UHFFFAOYSA-N
Popularity 528 references in papers

Physical and Chemical Properties

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Molecular Formula C4H8O3
Molecular Weight 104.10 g/mol
Exact Mass 104.047344113 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.16
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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594-61-6
2-Methyllactic acid
2-Hydroxy-2-methylpropanoic acid
Acetonic acid
alpha-Hydroxyisobutyric acid
2-Hydroxy-2-methylpropionic acid
Hydroxydimethylacetic acid
Lactic acid, 2-methyl-
Propanoic acid, 2-hydroxy-2-methyl-
alpha-Hydroxyisobutanoic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-Hydroxyisobutyric acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9519 95.19%
Caco-2 - 0.6285 62.85%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8546 85.46%
OATP2B1 inhibitior - 0.8652 86.52%
OATP1B1 inhibitior + 0.9674 96.74%
OATP1B3 inhibitior + 0.9599 95.99%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9327 93.27%
P-glycoprotein inhibitior - 0.9893 98.93%
P-glycoprotein substrate - 0.9958 99.58%
CYP3A4 substrate - 0.7721 77.21%
CYP2C9 substrate + 0.6165 61.65%
CYP2D6 substrate - 0.8937 89.37%
CYP3A4 inhibition - 0.9519 95.19%
CYP2C9 inhibition - 0.6727 67.27%
CYP2C19 inhibition - 0.9741 97.41%
CYP2D6 inhibition - 0.9557 95.57%
CYP1A2 inhibition - 0.9566 95.66%
CYP2C8 inhibition - 0.9966 99.66%
CYP inhibitory promiscuity - 0.9778 97.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.5260 52.60%
Carcinogenicity (trinary) Non-required 0.7173 71.73%
Eye corrosion + 0.8828 88.28%
Eye irritation + 0.9066 90.66%
Skin irritation + 0.7423 74.23%
Skin corrosion - 0.5000 50.00%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7987 79.87%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.6503 65.03%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.8470 84.70%
Mitochondrial toxicity - 0.9196 91.96%
Nephrotoxicity + 0.5998 59.98%
Acute Oral Toxicity (c) III 0.9023 90.23%
Estrogen receptor binding - 0.9171 91.71%
Androgen receptor binding - 0.9273 92.73%
Thyroid receptor binding - 0.8162 81.62%
Glucocorticoid receptor binding - 0.8626 86.26%
Aromatase binding - 0.9219 92.19%
PPAR gamma - 0.8781 87.81%
Honey bee toxicity - 0.9773 97.73%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.9000 90.00%
Fish aquatic toxicity - 0.5701 57.01%

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
CHEMBL4040 P28482 MAP kinase ERK2 85.94% 83.82%
CHEMBL2581 P07339 Cathepsin D 83.10% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.35% 96.09%

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.
Hyacinthoides non-scripta

Cross-Links

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PubChem 11671
LOTUS LTS0110478
wikiData Q2735617