Ethyl, 2-phenyl-

Details

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Internal ID fcac0b6d-6c6a-40c1-9f7b-eb01454d76fa
Taxonomy Benzenoids > Benzene and substituted derivatives
IUPAC Name
SMILES (Canonical) [CH2]CC1=CC=CC=C1
SMILES (Isomeric) [CH2]CC1=CC=CC=C1
InChI InChI=1S/C8H9/c1-2-8-6-4-3-5-7-8/h3-7H,1-2H2
InChI Key KRTGJZMJJVEKRX-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C8H9
Molecular Weight 105.16 g/mol
Exact Mass 105.070425287 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.06
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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17203-53-1
Phenethylradical
DTXSID00169202
C8-H9

2D Structure

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2D Structure of Ethyl, 2-phenyl-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 + 0.9711 97.11%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.8286 82.86%
Subcellular localzation Mitochondria 0.4392 43.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9610 96.10%
OATP1B3 inhibitior + 0.9620 96.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8856 88.56%
P-glycoprotein inhibitior - 0.9926 99.26%
P-glycoprotein substrate - 0.9880 98.80%
CYP3A4 substrate - 0.8056 80.56%
CYP2C9 substrate - 0.8415 84.15%
CYP2D6 substrate + 0.4088 40.88%
CYP3A4 inhibition - 0.9531 95.31%
CYP2C9 inhibition - 0.8856 88.56%
CYP2C19 inhibition - 0.8651 86.51%
CYP2D6 inhibition - 0.9438 94.38%
CYP1A2 inhibition - 0.6191 61.91%
CYP2C8 inhibition - 0.8619 86.19%
CYP inhibitory promiscuity - 0.6135 61.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6064 60.64%
Carcinogenicity (trinary) Warning 0.5247 52.47%
Eye corrosion + 1.0000 100.00%
Eye irritation + 0.9951 99.51%
Skin irritation + 0.9811 98.11%
Skin corrosion + 0.7148 71.48%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7130 71.30%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5805 58.05%
skin sensitisation + 0.9802 98.02%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity + 0.5612 56.12%
Acute Oral Toxicity (c) III 0.8091 80.91%
Estrogen receptor binding - 0.9398 93.98%
Androgen receptor binding - 0.8459 84.59%
Thyroid receptor binding - 0.8747 87.47%
Glucocorticoid receptor binding - 0.8995 89.95%
Aromatase binding - 0.8610 86.10%
PPAR gamma - 0.9228 92.28%
Honey bee toxicity - 0.9424 94.24%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.8590 85.90%

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
CHEMBL221 P23219 Cyclooxygenase-1 88.29% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.95% 94.62%
CHEMBL3902 P09211 Glutathione S-transferase Pi 84.91% 93.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.88% 95.56%
CHEMBL2581 P07339 Cathepsin D 82.81% 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.
Chaenomeles sinensis
Sophora flavescens

Cross-Links

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PubChem 146323
NPASS NPC155369