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WF-5239

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 469ce33b-b235-4f43-a176-5ec5bf5d508e
Taxonomy Benzenoids > Benzene and substituted derivatives > Styrenes
IUPAC Name N-[(Z)-2-(4-hydroxyphenyl)ethenyl]formamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H9NO2/c11-7-10-6-5-8-1-3-9(12)4-2-8/h1-7,12H,(H,10,11)/b6-5-
InChI Key SOUPPVGWCZENNQ-WAYWQWQTSA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C9H9NO2
Molecular Weight 163.17 g/mol
Exact Mass 163.063328530 g/mol
Topological Polar Surface Area (TPSA) 49.30 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.11
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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WF 5239
91224-36-1
WF 5293
BRN 2517467
Formamide, N-(2-(4-hydroxyphenyl)ethenyl)-, (Z)-
N-(2-cis(4-hydroxyphenyl)ethenyl)formamide
MEGxm0_000412
ACon1_000190
(z)-N-(4-hydroxystyryl) formamide
NCGC00180797-01
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of WF-5239

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 + 0.9596 95.96%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6951 69.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8966 89.66%
OATP1B3 inhibitior + 0.9528 95.28%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9234 92.34%
P-glycoprotein inhibitior - 0.9877 98.77%
P-glycoprotein substrate - 0.9558 95.58%
CYP3A4 substrate - 0.6992 69.92%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8109 81.09%
CYP3A4 inhibition + 0.5194 51.94%
CYP2C9 inhibition - 0.9287 92.87%
CYP2C19 inhibition - 0.8741 87.41%
CYP2D6 inhibition - 0.9484 94.84%
CYP1A2 inhibition - 0.7798 77.98%
CYP2C8 inhibition - 0.8198 81.98%
CYP inhibitory promiscuity - 0.6455 64.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6086 60.86%
Carcinogenicity (trinary) Non-required 0.5262 52.62%
Eye corrosion - 0.8769 87.69%
Eye irritation + 0.9859 98.59%
Skin irritation + 0.6278 62.78%
Skin corrosion - 0.9643 96.43%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition - 0.8326 83.26%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5187 51.87%
skin sensitisation + 0.5618 56.18%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.6113 61.13%
Acute Oral Toxicity (c) III 0.7776 77.76%
Estrogen receptor binding - 0.6793 67.93%
Androgen receptor binding + 0.7254 72.54%
Thyroid receptor binding - 0.6947 69.47%
Glucocorticoid receptor binding + 0.5380 53.80%
Aromatase binding - 0.5214 52.14%
PPAR gamma - 0.6776 67.76%
Honey bee toxicity - 0.8856 88.56%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.6526 65.26%

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 90.42% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.98% 95.56%
CHEMBL4208 P20618 Proteasome component C5 85.32% 90.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.69% 89.67%
CHEMBL3194 P02766 Transthyretin 82.55% 90.71%
CHEMBL242 Q92731 Estrogen receptor beta 81.30% 98.35%
CHEMBL3401 O75469 Pregnane X receptor 80.66% 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.
There are no matching plants.

Cross-Links

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PubChem 6439891
LOTUS LTS0148701
wikiData Q76386733