Phenol

Details

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Internal ID 1d853eb0-62d8-46a0-859f-e7f151d2d27e
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name phenol
SMILES (Canonical) C1=CC=C(C=C1)O
SMILES (Isomeric) C1=CC=C(C=C1)O
InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChI Key ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Popularity 122,489 references in papers

Physical and Chemical Properties

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Molecular Formula C6H6O
Molecular Weight 94.11 g/mol
Exact Mass 94.041864811 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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108-95-2
carbolic acid
Hydroxybenzene
Phenic acid
Oxybenzene
Phenylic acid
Phenylic alcohol
Benzenol
Monophenol
Phenyl hydrate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Phenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 + 0.9498 94.98%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7339 73.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9413 94.13%
OATP1B3 inhibitior + 0.9683 96.83%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9458 94.58%
P-glycoprotein inhibitior - 0.9885 98.85%
P-glycoprotein substrate - 0.9953 99.53%
CYP3A4 substrate - 0.8425 84.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6676 66.76%
CYP3A4 inhibition - 0.9523 95.23%
CYP2C9 inhibition - 0.9654 96.54%
CYP2C19 inhibition - 0.8981 89.81%
CYP2D6 inhibition - 0.9746 97.46%
CYP1A2 inhibition - 0.6114 61.14%
CYP2C8 inhibition - 0.8141 81.41%
CYP inhibitory promiscuity - 0.8695 86.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5588 55.88%
Carcinogenicity (trinary) Non-required 0.6029 60.29%
Eye corrosion + 0.9932 99.32%
Eye irritation + 1.0000 100.00%
Skin irritation + 0.9676 96.76%
Skin corrosion + 0.9671 96.71%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8901 89.01%
Micronuclear - 0.8160 81.60%
Hepatotoxicity + 0.8875 88.75%
skin sensitisation + 0.9694 96.94%
Respiratory toxicity - 0.9889 98.89%
Reproductive toxicity + 0.8281 82.81%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.5497 54.97%
Acute Oral Toxicity (c) II 0.7632 76.32%
Estrogen receptor binding - 0.8656 86.56%
Androgen receptor binding - 0.7712 77.12%
Thyroid receptor binding - 0.8484 84.84%
Glucocorticoid receptor binding - 0.8892 88.92%
Aromatase binding - 0.8680 86.80%
PPAR gamma - 0.8454 84.54%
Honey bee toxicity - 0.9807 98.07%
Biodegradation + 0.9250 92.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.3627 36.27%

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.47% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.67% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.23% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.58% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.11% 94.23%
CHEMBL2581 P07339 Cathepsin D 81.16% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.69% 86.33%

Cross-Links

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PubChem 996
NPASS NPC100980
ChEMBL CHEMBL14060
LOTUS LTS0092642
wikiData Q130336