1-Phenylethanol

Details

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Internal ID 54d6a5f4-c553-4a1a-b0e5-a162dc6fcddc
Taxonomy Benzenoids > Benzene and substituted derivatives
IUPAC Name 1-phenylethanol
SMILES (Canonical) CC(C1=CC=CC=C1)O
SMILES (Isomeric) CC(C1=CC=CC=C1)O
InChI InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChI Key WAPNOHKVXSQRPX-UHFFFAOYSA-N
Popularity 1,922 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 1.40
Atomic LogP (AlogP) 1.74
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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98-85-1
ALPHA-METHYLBENZYL ALCOHOL
1-Phenylethan-1-ol
Styralyl alcohol
Styrallyl alcohol
Methylphenyl carbinol
1-Phenethyl alcohol
1-Phenylethyl alcohol
Methylphenylcarbinol
13323-81-4
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 1-Phenylethanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 + 0.9112 91.12%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.6119 61.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9609 96.09%
OATP1B3 inhibitior + 0.9754 97.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9375 93.75%
P-glycoprotein inhibitior - 0.9876 98.76%
P-glycoprotein substrate - 0.9849 98.49%
CYP3A4 substrate - 0.8390 83.90%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate + 0.3686 36.86%
CYP3A4 inhibition - 0.9609 96.09%
CYP2C9 inhibition - 0.9564 95.64%
CYP2C19 inhibition - 0.8887 88.87%
CYP2D6 inhibition - 0.9671 96.71%
CYP1A2 inhibition - 0.6725 67.25%
CYP2C8 inhibition - 0.9960 99.60%
CYP inhibitory promiscuity - 0.8916 89.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) + 0.5253 52.53%
Carcinogenicity (trinary) Non-required 0.5910 59.10%
Eye corrosion + 0.9737 97.37%
Eye irritation + 0.9811 98.11%
Skin irritation + 0.9442 94.42%
Skin corrosion + 0.8333 83.33%
Ames mutagenesis - 0.9900 99.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8542 85.42%
Micronuclear - 0.9182 91.82%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation + 0.7725 77.25%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity - 0.7125 71.25%
Acute Oral Toxicity (c) II 0.6658 66.58%
Estrogen receptor binding - 0.9451 94.51%
Androgen receptor binding - 0.8917 89.17%
Thyroid receptor binding - 0.8632 86.32%
Glucocorticoid receptor binding - 0.9308 93.08%
Aromatase binding - 0.9291 92.91%
PPAR gamma - 0.8780 87.80%
Honey bee toxicity - 0.9709 97.09%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.4855 48.55%

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
CHEMBL2581 P07339 Cathepsin D 93.96% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.74% 94.62%
CHEMBL221 P23219 Cyclooxygenase-1 89.67% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.40% 94.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.12% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.93% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.88% 91.11%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.76% 93.81%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.68% 85.14%

Cross-Links

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PubChem 7409
NPASS NPC99394
LOTUS LTS0193761
wikiData Q3740715