Phenol, 2-octyl-

Details

Top
Internal ID 85514849-6831-477e-9f1c-3dc4c4ae2435
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name 2-octylphenol
SMILES (Canonical) CCCCCCCCC1=CC=CC=C1O
SMILES (Isomeric) CCCCCCCCC1=CC=CC=C1O
InChI InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3
InChI Key DUIOKRXOKLLURE-UHFFFAOYSA-N
Popularity 1,083 references in papers

Physical and Chemical Properties

Top
Molecular Formula C14H22O
Molecular Weight 206.32 g/mol
Exact Mass 206.167065321 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.30
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

Top
2-OCTYLPHENOL
o-Octylphenol
949-13-3
Phenol, o-octyl-
2-n-Octylphenol
67554-50-1
EINECS 213-437-9
BRN 1951485
o-octyl-Phenol
EINECS 266-717-8
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Phenol, 2-octyl-

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 + 0.9594 95.94%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8219 82.19%
OATP2B1 inhibitior - 0.8532 85.32%
OATP1B1 inhibitior + 0.9400 94.00%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8734 87.34%
P-glycoprotein inhibitior - 0.9657 96.57%
P-glycoprotein substrate - 0.8371 83.71%
CYP3A4 substrate - 0.6371 63.71%
CYP2C9 substrate - 0.7842 78.42%
CYP2D6 substrate + 0.4159 41.59%
CYP3A4 inhibition - 0.7544 75.44%
CYP2C9 inhibition - 0.6986 69.86%
CYP2C19 inhibition - 0.6720 67.20%
CYP2D6 inhibition - 0.8714 87.14%
CYP1A2 inhibition + 0.7195 71.95%
CYP2C8 inhibition - 0.5953 59.53%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7211 72.11%
Carcinogenicity (trinary) Non-required 0.6350 63.50%
Eye corrosion + 0.9090 90.90%
Eye irritation + 0.9683 96.83%
Skin irritation + 0.7088 70.88%
Skin corrosion + 0.9727 97.27%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3707 37.07%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation + 0.8930 89.30%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.6853 68.53%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity + 0.4751 47.51%
Acute Oral Toxicity (c) III 0.8569 85.69%
Estrogen receptor binding + 0.5630 56.30%
Androgen receptor binding - 0.5911 59.11%
Thyroid receptor binding + 0.5648 56.48%
Glucocorticoid receptor binding - 0.8073 80.73%
Aromatase binding - 0.7713 77.13%
PPAR gamma + 0.8341 83.41%
Honey bee toxicity - 0.9930 99.30%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7565 75.65%
Fish aquatic toxicity + 0.9958 99.58%

Targets

Top

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 97.21% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.08% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.12% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 94.81% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.09% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.03% 93.99%
CHEMBL3401 O75469 Pregnane X receptor 88.87% 94.73%
CHEMBL5805 Q9NR97 Toll-like receptor 8 87.37% 96.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.70% 86.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.71% 91.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.00% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.07% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 82.34% 97.79%
CHEMBL240 Q12809 HERG 80.96% 89.76%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.40% 92.86%

Plants that contains it

Top
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.
Conioselinum anthriscoides
Ligusticum officinale

Cross-Links

Top
PubChem 13700
NPASS NPC12611
LOTUS LTS0027565
wikiData Q81989420