2-Butyl-6-methylphenol

Details

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Internal ID 9175c83e-a935-4797-aa8c-579d1784f88e
Taxonomy Benzenoids > Phenols > Cresols > Ortho cresols
IUPAC Name 2-butyl-6-methylphenol
SMILES (Canonical) CCCCC1=CC=CC(=C1O)C
SMILES (Isomeric) CCCCC1=CC=CC(=C1O)C
InChI InChI=1S/C11H16O/c1-3-4-7-10-8-5-6-9(2)11(10)12/h5-6,8,12H,3-4,7H2,1-2H3
InChI Key KUNNUNBSGQSGDY-UHFFFAOYSA-N
Popularity 666 references in papers

Physical and Chemical Properties

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Molecular Formula C11H16O
Molecular Weight 164.24 g/mol
Exact Mass 164.120115130 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.04
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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2-butyl-6-methylphenol
Phenol, 2-butyl-6-methyl-
o-Cresol, 6-butyl-
6-Butyl-2-methylphenol
SCHEMBL21838
DTXSID50574549

2D Structure

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2D Structure of 2-Butyl-6-methylphenol

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 + 0.9702 97.02%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7582 75.82%
OATP2B1 inhibitior - 0.8528 85.28%
OATP1B1 inhibitior + 0.9026 90.26%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8825 88.25%
P-glycoprotein inhibitior - 0.9888 98.88%
P-glycoprotein substrate - 0.7343 73.43%
CYP3A4 substrate - 0.5988 59.88%
CYP2C9 substrate - 0.7842 78.42%
CYP2D6 substrate + 0.4159 41.59%
CYP3A4 inhibition - 0.8812 88.12%
CYP2C9 inhibition - 0.6718 67.18%
CYP2C19 inhibition - 0.6345 63.45%
CYP2D6 inhibition - 0.7670 76.70%
CYP1A2 inhibition + 0.8027 80.27%
CYP2C8 inhibition + 0.4810 48.10%
CYP inhibitory promiscuity + 0.5163 51.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6811 68.11%
Carcinogenicity (trinary) Non-required 0.6350 63.50%
Eye corrosion + 0.9088 90.88%
Eye irritation + 0.8496 84.96%
Skin irritation + 0.5799 57.99%
Skin corrosion + 0.9879 98.79%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6128 61.28%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5709 57.09%
skin sensitisation + 0.9288 92.88%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 0.5479 54.79%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity - 0.8010 80.10%
Acute Oral Toxicity (c) III 0.8603 86.03%
Estrogen receptor binding - 0.8185 81.85%
Androgen receptor binding - 0.5910 59.10%
Thyroid receptor binding - 0.7286 72.86%
Glucocorticoid receptor binding - 0.7260 72.60%
Aromatase binding - 0.9120 91.20%
PPAR gamma - 0.7202 72.02%
Honey bee toxicity - 0.9960 99.60%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6332 63.32%
Fish aquatic toxicity + 0.9803 98.03%

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 97.22% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.84% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 92.58% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.42% 86.33%
CHEMBL5805 Q9NR97 Toll-like receptor 8 88.70% 96.25%
CHEMBL1907 P15144 Aminopeptidase N 88.48% 93.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.03% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.15% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.50% 96.09%

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.
Vincetoxicum glaucescens
Vincetoxicum stauntonii

Cross-Links

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PubChem 15570435
NPASS NPC152405