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2,2-Dimethylbutyric 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 876049c7-0101-4ef8-af13-701323db6130
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids > Methyl-branched fatty acids
IUPAC Name 2,2-dimethylbutanoic acid
SMILES (Canonical) CCC(C)(C)C(=O)O
SMILES (Isomeric) CCC(C)(C)C(=O)O
InChI InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
InChI Key VUAXHMVRKOTJKP-UHFFFAOYSA-N
Popularity 88 references in papers

Physical and Chemical Properties

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Molecular Formula C6H12O2
Molecular Weight 116.16 g/mol
Exact Mass 116.083729621 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.51
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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2,2-Dimethylbutanoic acid
595-37-9
Butanoic acid, 2,2-dimethyl-
2,2-dimethyl-butyric acid
2,2-dimethyl-butanoic acid
Dimebutic Acid
2,2-Dimethyl butanoic acid
Butyric acid, 2,2-dimethyl-
CHEBI:38649
dimethyl ethyl acetic 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 2,2-Dimethylbutyric acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 + 0.8481 84.81%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6580 65.80%
OATP2B1 inhibitior - 0.8536 85.36%
OATP1B1 inhibitior + 0.9433 94.33%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8796 87.96%
P-glycoprotein inhibitior - 0.9903 99.03%
P-glycoprotein substrate - 0.9790 97.90%
CYP3A4 substrate - 0.7477 74.77%
CYP2C9 substrate - 0.5815 58.15%
CYP2D6 substrate - 0.8963 89.63%
CYP3A4 inhibition - 0.9274 92.74%
CYP2C9 inhibition - 0.8416 84.16%
CYP2C19 inhibition - 0.9625 96.25%
CYP2D6 inhibition - 0.9233 92.33%
CYP1A2 inhibition - 0.9104 91.04%
CYP2C8 inhibition - 0.9900 99.00%
CYP inhibitory promiscuity - 0.9679 96.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5758 57.58%
Carcinogenicity (trinary) Non-required 0.5395 53.95%
Eye corrosion + 0.9828 98.28%
Eye irritation + 0.9774 97.74%
Skin irritation + 0.7266 72.66%
Skin corrosion + 0.8856 88.56%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8262 82.62%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.6199 61.99%
skin sensitisation + 0.6136 61.36%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.7667 76.67%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6307 63.07%
Acute Oral Toxicity (c) III 0.8860 88.60%
Estrogen receptor binding - 0.9426 94.26%
Androgen receptor binding - 0.9127 91.27%
Thyroid receptor binding - 0.8815 88.15%
Glucocorticoid receptor binding - 0.9479 94.79%
Aromatase binding - 0.9119 91.19%
PPAR gamma - 0.9129 91.29%
Honey bee toxicity - 0.9824 98.24%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity - 0.9300 93.00%
Fish aquatic toxicity + 0.7949 79.49%

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 90.13% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.04% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.14% 97.25%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.31% 100.00%

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.
Vitis vinifera

Cross-Links

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PubChem 11684
LOTUS LTS0190426
wikiData Q27117928