3-Ethylphenol

Details

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Internal ID c1358da4-d42c-4454-9e2e-c0cb03192a6b
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name 3-ethylphenol
SMILES (Canonical) CCC1=CC(=CC=C1)O
SMILES (Isomeric) CCC1=CC(=CC=C1)O
InChI InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
InChI Key HMNKTRSOROOSPP-UHFFFAOYSA-N
Popularity 142 references in papers

Physical and Chemical Properties

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Molecular Formula C8H10O
Molecular Weight 122.16 g/mol
Exact Mass 122.073164938 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.95
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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620-17-7
m-Ethylphenol
Phenol, 3-ethyl-
Phenol, m-ethyl-
1-Ethyl-3-hydroxybenzene
1-Hydroxy-3-ethylbenzene
meta-Ethylphenol
3-Ethyl-phenol
3-ETHYL PHENOL
Benzene, 1-ethyl-3-hydroxy-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3-Ethylphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 + 0.9404 94.04%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7384 73.84%
OATP2B1 inhibitior - 0.8696 86.96%
OATP1B1 inhibitior + 0.9077 90.77%
OATP1B3 inhibitior + 0.9568 95.68%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9317 93.17%
P-glycoprotein inhibitior - 0.9883 98.83%
P-glycoprotein substrate - 0.8630 86.30%
CYP3A4 substrate - 0.7091 70.91%
CYP2C9 substrate - 0.7842 78.42%
CYP2D6 substrate + 0.4159 41.59%
CYP3A4 inhibition - 0.8252 82.52%
CYP2C9 inhibition - 0.7645 76.45%
CYP2C19 inhibition - 0.6572 65.72%
CYP2D6 inhibition - 0.9333 93.33%
CYP1A2 inhibition + 0.6932 69.32%
CYP2C8 inhibition - 0.6718 67.18%
CYP inhibitory promiscuity - 0.6214 62.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5261 52.61%
Carcinogenicity (trinary) Non-required 0.5872 58.72%
Eye corrosion + 0.9828 98.28%
Eye irritation + 0.9924 99.24%
Skin irritation + 0.8540 85.40%
Skin corrosion + 0.9736 97.36%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6854 68.54%
Micronuclear - 0.8419 84.19%
Hepatotoxicity + 0.5666 56.66%
skin sensitisation + 0.9298 92.98%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.6065 60.65%
Mitochondrial toxicity - 0.9250 92.50%
Nephrotoxicity - 0.8232 82.32%
Acute Oral Toxicity (c) III 0.4678 46.78%
Estrogen receptor binding - 0.9017 90.17%
Androgen receptor binding - 0.7151 71.51%
Thyroid receptor binding - 0.8550 85.50%
Glucocorticoid receptor binding - 0.8986 89.86%
Aromatase binding - 0.8652 86.52%
PPAR gamma - 0.8817 88.17%
Honey bee toxicity - 0.9821 98.21%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7550 75.50%

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
CHEMBL2581 P07339 Cathepsin D 97.47% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.40% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.30% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.58% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.65% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 82.00% 90.17%
CHEMBL2535 P11166 Glucose transporter 81.35% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.07% 95.56%

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.
Angelica sinensis
Artemisia capillaris

Cross-Links

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PubChem 12101
NPASS NPC27974