Disulfiram

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARYes-
pkCSMHigh1.401 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh88.855 %
SwissADMEHigh-
Human Oral BioavailabilityadmetSARYes-
Log Kp (Skin permeation)pkCSMLow-2.353 cm/h
SwissADME--5.35 cm/s
DistributionP-glycoprotein substrateadmetSARNo-
pkCSMYes-
SwissADMENo-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARNo-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSMNo-
P-glycoprotein inhibitor IIpkCSMNo-
Blood Brain BarrieradmetSARYes-
pkCSMYes0.705 logBB
SwissADMENo-
vNNNo Prediction-
CNS permeabilitypkCSMNo-3.543 logPS
Fraction unbound in humanpkCSM-0.522
Plasma protein bindingadmetSARModerate0.698
Subcellular localizationadmetSARLysosomes-
Steady state volume of distribution (VDss)pkCSMModerate0.155 L/Kg
MetabolismCYP1A2 inhibitoradmetSARYes
pkCSMYes-
SwissADMEYes-
vNNYes-
CYP2C19 inhibitoradmetSARYes-
pkCSMYes-
SwissADMEYes-
vNNYes-
CYP2C9 inhibitoradmetSARYes-
pkCSMYes-
SwissADMEYes-
vNNYes-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2D6 substrateadmetSARNo-
pkCSMNo-
CYP3A4 inhibitoradmetSARYes-
pkCSMYes-
SwissADMEYes-
vNNYes-
CYP3A4 substrateadmetSARNo-
pkCSMNo-
CYP inhibitory promiscuityadmetSARYes-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSARNo-
BSEP inhibitoradmetSARYes-
UGT catalysisadmetSARNo-
ExcretionRenal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.256 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-2.317 kg/mol
ProTox-1 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox1-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARYes-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARYes-
pkCSMNo-
vNNYes-
Human Ether-a-go-go-Related Gene InhibitoradmetSARNo
vNNNo-
Human Ether-a-go-go-Related Gene Inhibitor IpkCSMNo-
Human Ether-a-go-go-Related Gene Inhibitor IIpkCSMNo-
Mitochondrial Membrane Potential (MMP)vNNYes-
Maximum Recommended Tolerated Dose (MRTD)pkCSMHigh0.49 mg/kg/day
vNN-590 mg/day
Non-Genotoxic carcinogenicityToxtreeYes-
Oral rat acute toxicitypkCSM-3.268 mol/kg (LD50)
pkCSM-0.555 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARYes-
Skin sensitisationpkCSMYes-
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We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.