4-Methyl-5-thiazoleethanol

Details

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Internal ID e941e173-bd04-495e-8d96-b8c325f90dc5
Taxonomy Organoheterocyclic compounds > Azoles > Thiazoles > 4,5-disubstituted thiazoles
IUPAC Name 2-(4-methyl-1,3-thiazol-5-yl)ethanol
SMILES (Canonical) CC1=C(SC=N1)CCO
SMILES (Isomeric) CC1=C(SC=N1)CCO
InChI InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
InChI Key BKAWJIRCKVUVED-UHFFFAOYSA-N
Popularity 229 references in papers

Physical and Chemical Properties

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Molecular Formula C6H9NOS
Molecular Weight 143.21 g/mol
Exact Mass 143.04048508 g/mol
Topological Polar Surface Area (TPSA) 61.40 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.99
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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137-00-8
sulfurol
5-(2-Hydroxyethyl)-4-methylthiazole
Hemineurine
2-(4-Methylthiazol-5-yl)ethanol
5-Thiazoleethanol, 4-methyl-
2-(4-Methyl-1,3-thiazol-5-yl)ethanol
4-Methyl-5-thiazolethanol
4-Methyl-5-(2-hydroxyethyl)thiazole
4-Methyl-5-thiazolylethanol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 4-Methyl-5-thiazoleethanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 + 0.6238 62.38%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.4606 46.06%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.9342 93.42%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9271 92.71%
P-glycoprotein inhibitior - 0.9839 98.39%
P-glycoprotein substrate - 0.9456 94.56%
CYP3A4 substrate - 0.6184 61.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8197 81.97%
CYP3A4 inhibition - 0.9551 95.51%
CYP2C9 inhibition - 0.6072 60.72%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.7844 78.44%
CYP1A2 inhibition + 0.6162 61.62%
CYP2C8 inhibition - 0.9078 90.78%
CYP inhibitory promiscuity - 0.7431 74.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5171 51.71%
Eye corrosion - 0.9677 96.77%
Eye irritation + 0.6269 62.69%
Skin irritation - 0.5687 56.87%
Skin corrosion - 0.7990 79.90%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6020 60.20%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.6179 61.79%
skin sensitisation - 0.7403 74.03%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7188 71.88%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6966 69.66%
Acute Oral Toxicity (c) III 0.5838 58.38%
Estrogen receptor binding - 0.9231 92.31%
Androgen receptor binding - 0.8060 80.60%
Thyroid receptor binding - 0.8774 87.74%
Glucocorticoid receptor binding - 0.8653 86.53%
Aromatase binding - 0.8686 86.86%
PPAR gamma - 0.8358 83.58%
Honey bee toxicity - 0.9895 98.95%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity - 0.8510 85.10%

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 91.17% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.41% 94.73%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.17% 93.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.92% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.53% 86.92%
CHEMBL2885 P07451 Carbonic anhydrase III 81.09% 87.45%

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.
Panax ginseng

Cross-Links

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PubChem 1136
LOTUS LTS0230386
wikiData Q27093940