Ethanol, 2-thymyloxy-

Details

• Internal ID: 56f09c58-15d6-449b-acdd-f0fdc856b3f8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2-(5-methyl-2-propan-2-ylphenoxy)ethanol
• SMILES (Canonical): CC1=CC(=C(C=C1)C(C)C)OCCO
• SMILES (Isomeric): CC1=CC(=C(C=C1)C(C)C)OCCO
• InChI: InChI=1S/C12H18O2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h4-5,8-9,13H,6-7H2,1-3H3
• InChI Key: CLSSBPVJCYTWNL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 55129-21-0
• 2-thymyloxyethanol
• 2-(5-methyl-2-propan-2-ylphenoxy)ethanol
• Ethanol, 2-thymyloxy-,
• DTXSID30203643
• AKOS009562671

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.9397	93.97%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9001	90.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9370	93.70%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8386	83.86%
P-glycoprotein inhibitior	-	0.9745	97.45%
P-glycoprotein substrate	-	0.8790	87.90%
CYP3A4 substrate	-	0.6390	63.90%
CYP2C9 substrate	-	0.7877	78.77%
CYP2D6 substrate	-	0.6648	66.48%
CYP3A4 inhibition	-	0.9421	94.21%
CYP2C9 inhibition	-	0.8996	89.96%
CYP2C19 inhibition	-	0.7366	73.66%
CYP2D6 inhibition	-	0.8986	89.86%
CYP1A2 inhibition	+	0.5533	55.33%
CYP2C8 inhibition	-	0.7402	74.02%
CYP inhibitory promiscuity	-	0.8522	85.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6645	66.45%
Eye corrosion	-	0.8426	84.26%
Eye irritation	+	0.7130	71.30%
Skin irritation	+	0.5092	50.92%
Skin corrosion	-	0.9301	93.01%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6550	65.50%
Micronuclear	-	0.9376	93.76%
Hepatotoxicity	+	0.7234	72.34%
skin sensitisation	+	0.7729	77.29%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.4849	48.49%
Acute Oral Toxicity (c)	III	0.8970	89.70%
Estrogen receptor binding	-	0.8626	86.26%
Androgen receptor binding	-	0.6112	61.12%
Thyroid receptor binding	-	0.7691	76.91%
Glucocorticoid receptor binding	-	0.8093	80.93%
Aromatase binding	-	0.7939	79.39%
PPAR gamma	-	0.8580	85.80%
Honey bee toxicity	-	0.9331	93.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7250	72.50%
Fish aquatic toxicity	-	0.7469	74.69%

Targets

Proven Targets:

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	94.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.42%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.36%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.78%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.04%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.69%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	84.85%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.73%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.36%	97.21%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.86%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.17%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.79%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	81.03%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.40%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.31%	90.71%

Plants that contains it

• Zataria multiflora

Cross-Links

• PubChem: 143253
• LOTUS: LTS0041551
• wikiData: Q83077047