PEG-3 Sorbitan oleate

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARNo-
pkCSMLow0.532 cm/s
Human Intestinal AbsorptionadmetSARNo-
pkCSMHigh73.096 %
SwissADMELow-
Human Oral BioavailabilityadmetSARNo-
Log Kp (Skin permeation)pkCSMHigh-2.731 cm/h
SwissADME--6.23 cm/s
DistributionP-glycoprotein substrateadmetSARYes-
pkCSMYes-
SwissADMENo-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARYes-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSMYes-
P-glycoprotein inhibitor IIpkCSMYes-
Blood Brain BarrieradmetSARYes-
pkCSMNo-2.096 logBB
SwissADMENo-
vNNNo Prediction-
CNS permeabilitypkCSMNo-4.285 logPS
Fraction unbound in humanpkCSM-0.226
Plasma protein bindingadmetSARModerate0.728
Subcellular localizationadmetSARMitochondria-
Steady state volume of distribution (VDss)pkCSMLow-0.75 L/Kg
MetabolismCYP1A2 inhibitoradmetSARNo
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2C19 inhibitoradmetSARNo-
pkCSMNo-
SwissADMEYes-
vNNNo Prediction-
CYP2C9 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2D6 substrateadmetSARNo-
pkCSMNo-
CYP3A4 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP3A4 substrateadmetSARYes-
pkCSMYes-
CYP inhibitory promiscuityadmetSARNo-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSARNo-
BSEP inhibitoradmetSARYes-
UGT catalysisadmetSARYes-
ExcretionRenal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-2.261 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-3.119 kg/mol
ProTox-4000 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox5-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNoPrediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARNo-
pkCSMNo-
vNNNoPrediction-
Human Ether-a-go-go-Related Gene InhibitoradmetSARYes
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)pkCSMHigh0.711 mg/kg/day
vNN-1500 mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-1.756 mol/kg (LD50)
pkCSM-2.12 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMNo-
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-3.119 kg/mol
ProTox-4000 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox5-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARNo-
pkCSMNo-
vNNNo Prediction-
Human Ether-a-go-go-Related Gene InhibitoradmetSARYes
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)pkCSMHigh0.711 mg/kg/day
vNN-1500 mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-1.756 mol/kg (LD50)
pkCSM-2.12 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMNo-
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