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Isoamylphenol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 92068162-dc3f-43e7-9a09-5db0c382d03b
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name 2-(3-methylbutyl)phenol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H16O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-6,9,12H,7-8H2,1-2H3
InChI Key QJQIVZBVEBCTKR-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 3.70
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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NSC65640
NCIOpen2_000233
SCHEMBL678728
DTXSID90289928
NSC-65640
NSC407860
NSC-407860

2D Structure

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2D Structure of Isoamylphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 + 0.8454 84.54%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8365 83.65%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.9524 95.24%
OATP1B3 inhibitior + 0.9569 95.69%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9351 93.51%
P-glycoprotein inhibitior - 0.9863 98.63%
P-glycoprotein substrate - 0.8523 85.23%
CYP3A4 substrate - 0.6582 65.82%
CYP2C9 substrate + 0.5832 58.32%
CYP2D6 substrate + 0.4091 40.91%
CYP3A4 inhibition - 0.8596 85.96%
CYP2C9 inhibition - 0.6582 65.82%
CYP2C19 inhibition - 0.6929 69.29%
CYP2D6 inhibition - 0.7816 78.16%
CYP1A2 inhibition + 0.8676 86.76%
CYP2C8 inhibition - 0.9622 96.22%
CYP inhibitory promiscuity - 0.6274 62.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6711 67.11%
Carcinogenicity (trinary) Non-required 0.7052 70.52%
Eye corrosion + 0.9280 92.80%
Eye irritation + 0.9515 95.15%
Skin irritation + 0.6139 61.39%
Skin corrosion + 0.9837 98.37%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6035 60.35%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation + 0.9194 91.94%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.6813 68.13%
Acute Oral Toxicity (c) III 0.8198 81.98%
Estrogen receptor binding - 0.8488 84.88%
Androgen receptor binding - 0.5635 56.35%
Thyroid receptor binding - 0.8107 81.07%
Glucocorticoid receptor binding - 0.8426 84.26%
Aromatase binding - 0.8734 87.34%
PPAR gamma - 0.8728 87.28%
Honey bee toxicity - 0.9679 96.79%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9744 97.44%

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 96.11% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.04% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.46% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 87.85% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.43% 95.56%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.97% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 248482
LOTUS LTS0248222
wikiData Q82027467