Toxaphene

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARYes-
pkCSMHigh1.464 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh88.9 %
SwissADMELow-
Human Oral BioavailabilityadmetSARYes-
Log Kp (Skin permeation)pkCSMLow-2.271 cm/h
SwissADME--5.48 cm/s
DistributionP-glycoprotein substrateadmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARNo-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSMNo-
P-glycoprotein inhibitor IIpkCSMNo-
Blood Brain BarrieradmetSARYes-
pkCSMYes0.751 logBB
SwissADMENo-
vNNNo Prediction-
CNS permeabilitypkCSMYes-1.895 logPS
Fraction unbound in humanpkCSM-0.093
Plasma protein bindingadmetSARModerate0.681
Subcellular localizationadmetSARLysosomes-
Steady state volume of distribution (VDss)pkCSMModerate0.302 L/Kg
MetabolismCYP1A2 inhibitoradmetSARNo
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2C19 inhibitoradmetSARYes-
pkCSMNo-
SwissADMEYes-
vNNNo Prediction-
CYP2C9 inhibitoradmetSARNo-
pkCSMNo-
SwissADMEYes-
vNNNo Prediction-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2D6 substrateadmetSARNo-
pkCSMNo-
CYP3A4 inhibitoradmetSARYes-
pkCSMYes-
SwissADMENo-
vNNYes-
CYP3A4 substrateadmetSARNo-
pkCSMYes-
CYP inhibitory promiscuityadmetSARYes-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSARNo-
BSEP inhibitoradmetSARNo-
UGT catalysisadmetSARNo-
ExcretionRenal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.726 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-3.517 kg/mol
ProTox-40 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox2-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARYes-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeYes-
HepatotoxicityadmetSARNo-
pkCSMNo-
vNNNo Prediction-
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)pkCSMLow-0.548 mg/kg/day
vNN-No Prediction mg/day
Non-Genotoxic carcinogenicityToxtreeYes-
Oral rat acute toxicitypkCSM-2.667 mol/kg (LD50)
pkCSM--0.611 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMYes-
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