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O,O-diethyl phosphorothioate

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 a360b995-894f-4c3b-a4f4-94f3a5388594
Taxonomy Organic acids and derivatives > Organic thiophosphoric acids and derivatives > Thiophosphoric acid esters > Thiophosphate diesters
IUPAC Name diethoxy-hydroxy-sulfanylidene-lambda5-phosphane
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)
InChI Key PKUWKAXTAVNIJR-UHFFFAOYSA-N
Popularity 188 references in papers

Physical and Chemical Properties

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Molecular Formula C4H11O3PS
Molecular Weight 170.17 g/mol
Exact Mass 170.01665238 g/mol
Topological Polar Surface Area (TPSA) 70.80 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.28
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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O,O-Diethyl hydrogen phosphorothioate
DETP (ester)
O,O-Diethyl phosphorothionate
Diethyl hydrogen phosphorothionate
O,O-DIETHYL PHOSPHOROTHIOATE
FND2ADQ374
DTXSID9052844
NSC-289183
NSC-289427
RefChem:928011
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of O,O-diethyl phosphorothioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8994 89.94%
Caco-2 + 0.7070 70.70%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6883 68.83%
OATP2B1 inhibitior - 0.8535 85.35%
OATP1B1 inhibitior + 0.9609 96.09%
OATP1B3 inhibitior + 0.9469 94.69%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9375 93.75%
P-glycoprotein inhibitior - 0.9652 96.52%
P-glycoprotein substrate - 0.9873 98.73%
CYP3A4 substrate - 0.6640 66.40%
CYP2C9 substrate - 0.8229 82.29%
CYP2D6 substrate - 0.8157 81.57%
CYP3A4 inhibition - 0.8015 80.15%
CYP2C9 inhibition - 0.8002 80.02%
CYP2C19 inhibition - 0.7871 78.71%
CYP2D6 inhibition - 0.9077 90.77%
CYP1A2 inhibition - 0.8768 87.68%
CYP2C8 inhibition - 0.9796 97.96%
CYP inhibitory promiscuity - 0.8820 88.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.6201 62.01%
Eye corrosion + 0.8755 87.55%
Eye irritation + 0.9647 96.47%
Skin irritation + 0.5318 53.18%
Skin corrosion + 0.8291 82.91%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7664 76.64%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5276 52.76%
skin sensitisation - 0.6367 63.67%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.9000 90.00%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity + 0.8522 85.22%
Acute Oral Toxicity (c) III 0.6757 67.57%
Estrogen receptor binding - 0.7608 76.08%
Androgen receptor binding - 0.7190 71.90%
Thyroid receptor binding - 0.7175 71.75%
Glucocorticoid receptor binding - 0.8514 85.14%
Aromatase binding - 0.8807 88.07%
PPAR gamma - 0.8116 81.16%
Honey bee toxicity + 0.8102 81.02%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.8974 89.74%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.91% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 84.01% 83.82%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.10% 97.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.89% 96.95%

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 655
LOTUS LTS0204059
wikiData Q26840832