2-Pentan-3-ylphenol

Details

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Internal ID 3baee76d-fbe1-42a3-88ae-763048177406
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenylpropanes
IUPAC Name 2-pentan-3-ylphenol
SMILES (Canonical) CCC(CC)C1=CC=CC=C1O
SMILES (Isomeric) CCC(CC)C1=CC=CC=C1O
InChI InChI=1S/C11H16O/c1-3-9(4-2)10-7-5-6-8-11(10)12/h5-9,12H,3-4H2,1-2H3
InChI Key NRJNURQNUNRQKZ-UHFFFAOYSA-N
Popularity 1 reference 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 4.00
Atomic LogP (AlogP) 3.30
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Pentan-3-ylphenol

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 + 0.9410 94.10%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.7862 78.62%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.8987 89.87%
OATP1B3 inhibitior + 0.9639 96.39%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9365 93.65%
P-glycoprotein inhibitior - 0.9916 99.16%
P-glycoprotein substrate - 0.9607 96.07%
CYP3A4 substrate - 0.7068 70.68%
CYP2C9 substrate + 0.5832 58.32%
CYP2D6 substrate + 0.4091 40.91%
CYP3A4 inhibition - 0.7789 77.89%
CYP2C9 inhibition - 0.6466 64.66%
CYP2C19 inhibition + 0.5272 52.72%
CYP2D6 inhibition - 0.8182 81.82%
CYP1A2 inhibition + 0.8216 82.16%
CYP2C8 inhibition - 0.8905 89.05%
CYP inhibitory promiscuity + 0.5513 55.13%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5919 59.19%
Carcinogenicity (trinary) Non-required 0.6929 69.29%
Eye corrosion + 0.9646 96.46%
Eye irritation + 0.8264 82.64%
Skin irritation + 0.7621 76.21%
Skin corrosion + 0.9767 97.67%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5113 51.13%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5947 59.47%
skin sensitisation + 0.9479 94.79%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.5368 53.68%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity - 0.6108 61.08%
Acute Oral Toxicity (c) II 0.5087 50.87%
Estrogen receptor binding - 0.8900 89.00%
Androgen receptor binding - 0.8412 84.12%
Thyroid receptor binding - 0.8699 86.99%
Glucocorticoid receptor binding - 0.9317 93.17%
Aromatase binding - 0.8477 84.77%
PPAR gamma - 0.8258 82.58%
Honey bee toxicity - 0.9701 97.01%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9605 96.05%

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 94.88% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.85% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.97% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.54% 94.73%

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.
Thymus martinezii

Cross-Links

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PubChem 13438939
LOTUS LTS0096903
wikiData Q105184607