Diacetone Alcohol

Details

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Internal ID d21119e1-f16f-46f1-a42e-e34af676c581
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
IUPAC Name 4-hydroxy-4-methylpentan-2-one
SMILES (Canonical) CC(=O)CC(C)(C)O
SMILES (Isomeric) CC(=O)CC(C)(C)O
InChI InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChI Key SWXVUIWOUIDPGS-UHFFFAOYSA-N
Popularity 941 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 -0.20
Atomic LogP (AlogP) 0.74
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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4-HYDROXY-4-METHYL-2-PENTANONE
123-42-2
4-Hydroxy-4-methylpentan-2-one
Diacetonalkohol
Diketone alcohol
Diacetonalcohol
Diacetone
Pyranton
Tyranton
Acetonyldimethylcarbinol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Diacetone Alcohol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 + 0.8188 81.88%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7063 70.63%
OATP2B1 inhibitior - 0.8673 86.73%
OATP1B1 inhibitior + 0.9578 95.78%
OATP1B3 inhibitior + 0.9640 96.40%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9192 91.92%
P-glycoprotein inhibitior - 0.9742 97.42%
P-glycoprotein substrate - 0.9797 97.97%
CYP3A4 substrate - 0.7046 70.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7887 78.87%
CYP3A4 inhibition - 0.9380 93.80%
CYP2C9 inhibition - 0.9285 92.85%
CYP2C19 inhibition - 0.8000 80.00%
CYP2D6 inhibition - 0.9141 91.41%
CYP1A2 inhibition - 0.8515 85.15%
CYP2C8 inhibition - 0.9946 99.46%
CYP inhibitory promiscuity - 0.9594 95.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) + 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion + 0.9214 92.14%
Eye irritation + 0.9847 98.47%
Skin irritation + 0.8622 86.22%
Skin corrosion + 0.6655 66.55%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7818 78.18%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation + 0.7891 78.91%
Respiratory toxicity - 0.9778 97.78%
Reproductive toxicity - 0.9386 93.86%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity + 0.6875 68.75%
Acute Oral Toxicity (c) III 0.8921 89.21%
Estrogen receptor binding - 0.9685 96.85%
Androgen receptor binding - 0.9563 95.63%
Thyroid receptor binding - 0.8692 86.92%
Glucocorticoid receptor binding - 0.9571 95.71%
Aromatase binding - 0.9224 92.24%
PPAR gamma - 0.9417 94.17%
Honey bee toxicity - 0.9649 96.49%
Biodegradation + 0.9750 97.50%
Crustacea aquatic toxicity - 0.8900 89.00%
Fish aquatic toxicity - 0.8621 86.21%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.34% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.09% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.11% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.84% 96.95%
CHEMBL2581 P07339 Cathepsin D 84.51% 98.95%

Cross-Links

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PubChem 31256
NPASS NPC94196
LOTUS LTS0034046
wikiData Q421486