Lead

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARNA-
pkCSMHigh1.379 cm/s
Human Intestinal AbsorptionadmetSARNA-
pkCSMHigh100 %
SwissADMENA-
Human Oral BioavailabilityadmetSARNA-
Log Kp (Skin permeation)pkCSMHigh-2.636 cm/h
SwissADME-NA cm/s
DistributionP-glycoprotein substrateadmetSARNA-
pkCSMYes-
SwissADMENA-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARNA-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSMNo-
P-glycoprotein inhibitor IIpkCSMNo-
Blood Brain BarrieradmetSARNA-
pkCSMModerate0.015 logBB
SwissADMENA-
vNNNo Prediction-
CNS permeabilitypkCSMModerate-2.298 logPS
Fraction unbound in humanpkCSM-0.797
Plasma protein bindingadmetSARNANA
Subcellular localizationadmetSARNA-
Steady state volume of distribution (VDss)pkCSMModerate-0.042 L/Kg
MetabolismCYP1A2 inhibitoradmetSARNA
pkCSMNo-
SwissADMENA-
vNNNo Prediction-
CYP2C19 inhibitoradmetSARNA-
pkCSMNo-
SwissADMENA-
vNNNo Prediction-
CYP2C9 inhibitoradmetSARNA-
pkCSMNo-
SwissADMENA-
vNNNo Prediction-
CYP2C9 substrateadmetSARNA-
CYP2D6 inhibitoradmetSARNA-
pkCSMNo-
SwissADMENA-
vNNNo Prediction-
CYP2D6 substrateadmetSARNA-
pkCSMNo-
CYP3A4 inhibitoradmetSARNA-
pkCSMNo-
SwissADMENA-
vNNNo Prediction-
CYP3A4 substrateadmetSARNA-
pkCSMNo-
CYP inhibitory promiscuityadmetSARNA-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNA-
OATP1B1 inhibitoradmetSARNA-
OATP1B3 inhibitoradmetSARNA-
MATE1 inhibitoradmetSARNA-
BSEP inhibitoradmetSARNA-
UGT catalysisadmetSARNA-
ExcretionRenal OCT2 inhibitoradmetSARNA-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.582 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-NA kg/mol
ProTox-100 mg/kg
Acute oral toxicity classadmetSARNA-
ProTox3-
BiodegradationadmetSARNA-
ToxtreeClass 3 (unknown biodegradability)-
Carcinogenicity (Three class)admetSARNA-
CarcinogensadmetSARNA-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNoPrediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARNA-
pkCSMNo-
vNNNoPrediction-
Human Ether-a-go-go-Related Gene InhibitoradmetSARNA
vNNNoPrediction-
Human Ether-a-go-go-Related Gene Inhibitor IpkCSMNo-
Human Ether-a-go-go-Related Gene Inhibitor IIpkCSMNo-
Mitochondrial Membrane Potential (MMP)vNNNoPrediction-
Maximum Recommended Tolerated Dose (MRTD)pkCSMHigh1.158 mg/kg/day
vNN-NoPrediction mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.147 mol/kg (LD50)
pkCSM-0.568 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNA-
Skin sensitisationpkCSMNo-
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-NA NA
ProTox-100 mg/kg
Acute oral toxicity classadmetSARNA-
ProTox3-
BiodegradationadmetSARNA-
ToxtreeClass 3 (unknown biodegradability)-
Carcinogenicity (Three class)admetSARNA-
CarcinogensadmetSARNA-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARNA-
pkCSMNo-
vNNNo Prediction-
Human Ether-a-go-go-Related Gene InhibitoradmetSARNA
vNNNo Prediction-
Human Ether-a-go-go-Related Gene Inhibitor IpkCSMNo-
Human Ether-a-go-go-Related Gene Inhibitor IIpkCSMNo-
Mitochondrial Membrane Potential (MMP)vNNNo Prediction-
Maximum Recommended Tolerated Dose (MRTD)pkCSMHigh1.158 mg/kg/day
vNN-No Prediction mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.147 mol/kg (LD50)
pkCSM-0.568 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNA-
Skin sensitisationpkCSMNo-
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