4-Methoxybenzyl alcohol

Details

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Internal ID 187c9b1b-e3f9-4940-9a18-95c2e812327b
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzyl alcohols
IUPAC Name (4-methoxyphenyl)methanol
SMILES (Canonical) COC1=CC=C(C=C1)CO
SMILES (Isomeric) COC1=CC=C(C=C1)CO
InChI InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
InChI Key MSHFRERJPWKJFX-UHFFFAOYSA-N
Popularity 665 references in papers

Physical and Chemical Properties

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Molecular Formula C8H10O2
Molecular Weight 138.16 g/mol
Exact Mass 138.068079557 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.19
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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105-13-5
(4-Methoxyphenyl)methanol
Anisyl alcohol
Anise alcohol
p-Methoxybenzyl alcohol
p-Anisyl alcohol
Benzenemethanol, 4-methoxy-
Anisic alcohol
p-Anisol alcohol
4-Methoxybenzenemethanol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 4-Methoxybenzyl alcohol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 + 0.9520 95.20%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8470 84.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9374 93.74%
OATP1B3 inhibitior + 0.9633 96.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8771 87.71%
P-glycoprotein inhibitior - 0.9826 98.26%
P-glycoprotein substrate - 0.9694 96.94%
CYP3A4 substrate - 0.7073 70.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3767 37.67%
CYP3A4 inhibition - 0.9236 92.36%
CYP2C9 inhibition - 0.9838 98.38%
CYP2C19 inhibition - 0.7348 73.48%
CYP2D6 inhibition - 0.9701 97.01%
CYP1A2 inhibition + 0.5747 57.47%
CYP2C8 inhibition - 0.9054 90.54%
CYP inhibitory promiscuity - 0.8309 83.09%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.6618 66.18%
Carcinogenicity (trinary) Non-required 0.6358 63.58%
Eye corrosion - 0.5760 57.60%
Eye irritation + 0.9920 99.20%
Skin irritation + 0.6830 68.30%
Skin corrosion - 0.9031 90.31%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6940 69.40%
Micronuclear - 0.8960 89.60%
Hepatotoxicity - 0.8215 82.15%
skin sensitisation + 0.7579 75.79%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.7830 78.30%
Mitochondrial toxicity - 0.9750 97.50%
Nephrotoxicity - 0.7378 73.78%
Acute Oral Toxicity (c) III 0.8205 82.05%
Estrogen receptor binding - 0.8369 83.69%
Androgen receptor binding - 0.6345 63.45%
Thyroid receptor binding - 0.8834 88.34%
Glucocorticoid receptor binding - 0.8528 85.28%
Aromatase binding - 0.7672 76.72%
PPAR gamma - 0.8697 86.97%
Honey bee toxicity - 0.9759 97.59%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.7655 76.55%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.61% 96.09%
CHEMBL4208 P20618 Proteasome component C5 89.64% 90.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.42% 90.24%
CHEMBL2581 P07339 Cathepsin D 86.65% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.61% 86.92%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.36% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.84% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.73% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.56% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.18% 93.99%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.95% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.14% 86.33%

Cross-Links

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PubChem 7738
NPASS NPC305205
LOTUS LTS0207920
wikiData Q548873