Mequinol

Details

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Internal ID da5c5974-7f98-4b92-ad12-9dd5ae0c5c4c
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 4-methoxyphenol
SMILES (Canonical) COC1=CC=C(C=C1)O
SMILES (Isomeric) COC1=CC=C(C=C1)O
InChI InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChI Key NWVVVBRKAWDGAB-UHFFFAOYSA-N
Popularity 1,797 references in papers

Physical and Chemical Properties

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Molecular Formula C7H8O2
Molecular Weight 124.14 g/mol
Exact Mass 124.052429494 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.40
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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Mequinol
150-76-5
4-Hydroxyanisole
p-Hydroxyanisole
p-Methoxyphenol
HYDROQUINONE MONOMETHYL ETHER
Phenol, 4-methoxy-
Leucobasal
MEHQ
Leucodine B
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Mequinol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9964 99.64%
Caco-2 + 0.9536 95.36%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8583 85.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9086 90.86%
OATP1B3 inhibitior + 0.9803 98.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9386 93.86%
P-glycoprotein inhibitior - 0.9854 98.54%
P-glycoprotein substrate - 0.9814 98.14%
CYP3A4 substrate - 0.6880 68.80%
CYP2C9 substrate - 0.7845 78.45%
CYP2D6 substrate + 0.4222 42.22%
CYP3A4 inhibition - 0.9423 94.23%
CYP2C9 inhibition - 0.9786 97.86%
CYP2C19 inhibition - 0.8446 84.46%
CYP2D6 inhibition - 0.9721 97.21%
CYP1A2 inhibition - 0.5533 55.33%
CYP2C8 inhibition - 0.8057 80.57%
CYP inhibitory promiscuity - 0.8921 89.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5671 56.71%
Carcinogenicity (trinary) Non-required 0.5014 50.14%
Eye corrosion + 0.7822 78.22%
Eye irritation + 1.0000 100.00%
Skin irritation + 0.8586 85.86%
Skin corrosion - 0.5560 55.60%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7555 75.55%
Micronuclear - 0.8819 88.19%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation + 0.7089 70.89%
Respiratory toxicity - 0.9556 95.56%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.6077 60.77%
Acute Oral Toxicity (c) III 0.8381 83.81%
Estrogen receptor binding - 0.7273 72.73%
Androgen receptor binding + 0.5912 59.12%
Thyroid receptor binding - 0.8122 81.22%
Glucocorticoid receptor binding - 0.7997 79.97%
Aromatase binding - 0.8515 85.15%
PPAR gamma - 0.8448 84.48%
Honey bee toxicity - 0.9852 98.52%
Biodegradation + 0.9000 90.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity - 0.5994 59.94%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.42% 91.11%
CHEMBL4208 P20618 Proteasome component C5 90.73% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.25% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.30% 95.56%
CHEMBL242 Q92731 Estrogen receptor beta 86.76% 98.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.02% 99.15%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.24% 94.97%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.86% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.12% 94.00%

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.
Cannabis sativa
Glycyrrhiza glabra
Monosis parishii
Origanum majorana
Panax notoginseng
Pyrola media
Senna corymbosa

Cross-Links

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PubChem 9015
NPASS NPC157213
LOTUS LTS0066913
wikiData Q2862455