M-Cresol

Details

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Internal ID fdb0cb25-3d47-424c-a263-fa8e68e83fdb
Taxonomy Benzenoids > Phenols > Cresols > Meta cresols
IUPAC Name 3-methylphenol
SMILES (Canonical) CC1=CC(=CC=C1)O
SMILES (Isomeric) CC1=CC(=CC=C1)O
InChI InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
InChI Key RLSSMJSEOOYNOY-UHFFFAOYSA-N
Popularity 5,515 references in papers

Physical and Chemical Properties

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Molecular Formula C7H8O
Molecular Weight 108.14 g/mol
Exact Mass 108.057514874 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 2.00

Synonyms

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3-methylphenol
108-39-4
Metacresol
Phenol, 3-methyl-
meta-cresol
3-cresol
3-hydroxytoluene
m-methylphenol
m-kresol
m-cresylic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of M-Cresol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL220 P22303 Acetylcholinesterase 4900 nM
45.71 nM
IC50
IC50
PMID: 1738151
PMID: 1738151

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 92.34% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.54% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.07% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.07% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.41% 96.09%

Cross-Links

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PubChem 342
NPASS NPC150837
ChEMBL CHEMBL298312
LOTUS LTS0167800
wikiData Q312240