2-(4-Cyclohexylphenoxy)ethanol

Details

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Internal ID 98ea5d09-fe63-4eda-b6a3-ea0ac13ef26a
Taxonomy Benzenoids > Phenol ethers
IUPAC Name 2-(4-cyclohexylphenoxy)ethanol
SMILES (Canonical) C1CCC(CC1)C2=CC=C(C=C2)OCCO
SMILES (Isomeric) C1CCC(CC1)C2=CC=C(C=C2)OCCO
InChI InChI=1S/C14H20O2/c15-10-11-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2
InChI Key CPWZXPYBVCANNT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H20O2
Molecular Weight 220.31 g/mol
Exact Mass 220.146329876 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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1020-00-4
Ethanol, 2-(p-cyclohexylphenoxy)-
Ethanol, 2-(4-cyclohexylphenoxy)-
2-(4-cyclohexylphenoxy)ethan-1-ol
SCHEMBL4333330
DTXSID20906979
2-(4-Cyclohexylphenoxy)ethanol #
NSC68829
2-(4-Cyclohexylphenoxy)-1-ethanol
NSC-68829
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-(4-Cyclohexylphenoxy)ethanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9968 99.68%
Caco-2 + 0.8741 87.41%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8827 88.27%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.9434 94.34%
OATP1B3 inhibitior + 0.9000 90.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.8272 82.72%
P-glycoprotein inhibitior - 0.9576 95.76%
P-glycoprotein substrate - 0.9478 94.78%
CYP3A4 substrate - 0.5594 55.94%
CYP2C9 substrate - 0.7877 78.77%
CYP2D6 substrate + 0.4384 43.84%
CYP3A4 inhibition - 0.8805 88.05%
CYP2C9 inhibition - 0.8114 81.14%
CYP2C19 inhibition - 0.5906 59.06%
CYP2D6 inhibition - 0.9250 92.50%
CYP1A2 inhibition - 0.6942 69.42%
CYP2C8 inhibition + 0.5858 58.58%
CYP inhibitory promiscuity - 0.5694 56.94%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5536 55.36%
Eye corrosion - 0.9240 92.40%
Eye irritation + 0.9307 93.07%
Skin irritation - 0.5851 58.51%
Skin corrosion - 0.9689 96.89%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6522 65.22%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5968 59.68%
skin sensitisation - 0.5669 56.69%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.8386 83.86%
Mitochondrial toxicity - 0.8125 81.25%
Nephrotoxicity - 0.7224 72.24%
Acute Oral Toxicity (c) III 0.8401 84.01%
Estrogen receptor binding - 0.4876 48.76%
Androgen receptor binding + 0.7387 73.87%
Thyroid receptor binding - 0.5673 56.73%
Glucocorticoid receptor binding - 0.6514 65.14%
Aromatase binding - 0.5000 50.00%
PPAR gamma - 0.5370 53.70%
Honey bee toxicity - 0.9633 96.33%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.6750 67.50%
Fish aquatic toxicity - 0.5055 50.55%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 98.04% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.44% 96.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 91.19% 97.53%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.07% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.41% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.61% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 88.59% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.66% 92.62%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.63% 86.92%
CHEMBL2039 P27338 Monoamine oxidase B 86.06% 92.51%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.98% 96.25%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 83.95% 98.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.05% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.41% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.72% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.35% 99.17%
CHEMBL2581 P07339 Cathepsin D 80.22% 98.95%

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.
Schisandra chinensis

Cross-Links

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PubChem 160168
NPASS NPC48875