Thimerosal

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARYes-
pkCSMHigh1.631 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh94.621 %
SwissADMEHigh-
Human Oral BioavailabilityadmetSARYes-
Log Kp (Skin permeation)pkCSMHigh-2.73 cm/h
SwissADME--6.67 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-
pkCSMModerate-0.09 logBB
SwissADMEYes-
vNNNo Prediction-
CNS permeabilitypkCSMModerate-2.103 logPS
Fraction unbound in humanpkCSM-0.545
Plasma protein bindingadmetSARModerate0.744
Subcellular localizationadmetSARMitochondria-
Steady state volume of distribution (VDss)pkCSMLow-1.658 L/Kg
MetabolismCYP1A2 inhibitoradmetSARNo
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2C19 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2C9 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2D6 substrateadmetSARNo-
pkCSMNo-
CYP3A4 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP3A4 substrateadmetSARNo-
pkCSMNo-
CYP inhibitory promiscuityadmetSARNo-
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--0.954 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-3.48 kg/mol
ProTox-75 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox3-
BiodegradationadmetSARYes-
ToxtreeClass 3 (unknown biodegradability)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNoPrediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARNo-
pkCSMNo-
vNNNo-
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)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMHigh0.652 mg/kg/day
vNN-1768 mg/day
Non-Genotoxic carcinogenicityToxtreeYes-
Oral rat acute toxicitypkCSM-1.683 mol/kg (LD50)
pkCSM-1.674 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMNo-
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-3.48 kg/mol
ProTox-75 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox3-
BiodegradationadmetSARYes-
ToxtreeClass 3 (unknown biodegradability)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARNo-
pkCSMNo-
vNNNo-
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)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMHigh0.652 mg/kg/day
vNN-1768 mg/day
Non-Genotoxic carcinogenicityToxtreeYes-
Oral rat acute toxicitypkCSM-1.683 mol/kg (LD50)
pkCSM-1.674 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMNo-
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