Parathion

Details

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Internal ID f8dad6a2-8e33-490a-9a36-38ed0689939a
Taxonomy Organic acids and derivatives > Organic thiophosphoric acids and derivatives > Thiophosphoric acid esters > Aryl thiophosphates > Phenyl thiophosphates
IUPAC Name diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChI Key LCCNCVORNKJIRZ-UHFFFAOYSA-N
Popularity 8,692 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14NO5PS
Molecular Weight 291.26 g/mol
Exact Mass 291.03303072 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.27
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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ethyl parathion
56-38-2
Thiophos
Parathion-ethyl
alkron
phosphostigmine
Paraphos
corothion
corthione
danthion
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Parathion

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9727 97.27%
Caco-2 + 0.9008 90.08%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.6351 63.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9244 92.44%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.7463 74.63%
P-glycoprotein inhibitior - 0.8195 81.95%
P-glycoprotein substrate - 0.9802 98.02%
CYP3A4 substrate + 0.6692 66.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8066 80.66%
CYP3A4 inhibition + 0.7959 79.59%
CYP2C9 inhibition - 0.5721 57.21%
CYP2C19 inhibition + 0.5128 51.28%
CYP2D6 inhibition - 0.8680 86.80%
CYP1A2 inhibition + 0.6112 61.12%
CYP2C8 inhibition - 0.8349 83.49%
CYP inhibitory promiscuity + 0.5586 55.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5223 52.23%
Carcinogenicity (trinary) Non-required 0.6949 69.49%
Eye corrosion - 0.9404 94.04%
Eye irritation + 0.8727 87.27%
Skin irritation - 0.7258 72.58%
Skin corrosion - 0.9062 90.62%
Ames mutagenesis + 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6842 68.42%
Micronuclear + 0.9400 94.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.7891 78.91%
Respiratory toxicity - 0.9000 90.00%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.8000 80.00%
Nephrotoxicity + 0.9345 93.45%
Acute Oral Toxicity (c) I 0.5892 58.92%
Estrogen receptor binding + 0.8641 86.41%
Androgen receptor binding + 0.7956 79.56%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.8297 82.97%
Aromatase binding + 0.5650 56.50%
PPAR gamma + 0.5485 54.85%
Honey bee toxicity + 0.9768 97.68%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9879 98.79%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL4040 P28482 MAP kinase ERK2 2 nM
Potency
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.13% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 90.98% 94.73%
CHEMBL3902 P09211 Glutathione S-transferase Pi 88.71% 93.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.99% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.35% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.08% 99.17%
CHEMBL2581 P07339 Cathepsin D 85.38% 98.95%
CHEMBL4208 P20618 Proteasome component C5 85.09% 90.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.85% 95.71%
CHEMBL2337 P48067 Glycine transporter 1 83.96% 95.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.20% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 991
LOTUS LTS0167693
wikiData Q412556