Predicted ADME Properties | |||||
---|---|---|---|---|---|
Type | Property | Tool | Interpretation | Probability/Value | |
Absorption | Caco-2 permeability | admetSAR | Yes | - | |
pkCSM | High | 1.626 cm/s | |||
Human Intestinal Absorption | admetSAR | Yes | - | ||
pkCSM | High | 96.533 % | |||
SwissADME | High | - | |||
Human Oral Bioavailability | admetSAR | Yes | - | ||
Log Kp (Skin permeation) | pkCSM | High | -3.039 cm/h | ||
SwissADME | - | -6.6 cm/s | |||
Distribution | P-glycoprotein substrate | admetSAR | No | - | |
pkCSM | No | - | |||
SwissADME | Yes | - | |||
vNN | No Prediction | - | |||
P-glycoprotein inhibitor | admetSAR | No | - | ||
vNN | No Prediction | - | |||
P-glycoprotein inhibitor I | pkCSM | No | - | ||
P-glycoprotein inhibitor II | pkCSM | No | - | ||
Blood Brain Barrier | admetSAR | No | - | ||
pkCSM | Moderate | 0.262 logBB | |||
SwissADME | Yes | - | |||
vNN | No Prediction | - | |||
CNS permeability | pkCSM | Moderate | -2.92 logPS | ||
Fraction unbound in human | pkCSM | - | 0.31 | ||
Plasma protein binding | admetSAR | Moderate | 0.677 | ||
Subcellular localization | admetSAR | Mitochondria | - | ||
Steady state volume of distribution (VDss) | pkCSM | High | 0.501 L/Kg | ||
Metabolism | CYP1A2 inhibitor | admetSAR | No | ||
pkCSM | No | - | |||
SwissADME | No | - | |||
vNN | No Prediction | - | |||
CYP2C19 inhibitor | admetSAR | Yes | - | ||
pkCSM | No | - | |||
SwissADME | No | - | |||
vNN | No Prediction | - | |||
CYP2C9 inhibitor | admetSAR | No | - | ||
pkCSM | No | - | |||
SwissADME | No | - | |||
vNN | No Prediction | - | |||
CYP2C9 substrate | admetSAR | No | - | ||
CYP2D6 inhibitor | admetSAR | No | - | ||
pkCSM | No | - | |||
SwissADME | No | - | |||
vNN | No Prediction | - | |||
CYP2D6 substrate | admetSAR | No | - | ||
pkCSM | No | - | |||
CYP3A4 inhibitor | admetSAR | No | - | ||
pkCSM | No | - | |||
SwissADME | No | - | |||
vNN | No | - | |||
CYP3A4 substrate | admetSAR | Yes | - | ||
pkCSM | Yes | - | |||
CYP inhibitory promiscuity | admetSAR | No | - | ||
Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - | ||
OATP2B1 inhibitor | admetSAR | No | - | ||
OATP1B1 inhibitor | admetSAR | Yes | - | ||
OATP1B3 inhibitor | admetSAR | Yes | - | ||
MATE1 inhibitor | admetSAR | No | - | ||
BSEP inhibitor | admetSAR | No | - | ||
UGT catalysis | admetSAR | Yes | - | ||
Excretion | Renal OCT2 inhibitor | admetSAR | Yes | - | |
Renal OCT2 substrate | pkCSM | No | - | ||
Total clearance | pkCSM | - | 1.088 ml/min/kg |
Predicted Toxicity properties | ||||
---|---|---|---|---|
Property | Tool | Interpretation | Probability/Value | |
Acute oral toxicity | admetSAR | - | 3.058 kg/mol | |
ProTox | - | 4000 mg/kg | ||
Acute oral toxicity class | admetSAR | III | - | |
ProTox | 5 | - | ||
Biodegradation | admetSAR | No | - | |
Toxtree | Class 2 (persistent chemical) | - | ||
Carcinogenicity (Three class) | admetSAR | Warning | - | |
Carcinogens | admetSAR | No | - | |
Toxtree | No | - | ||
Cramer's rule | Toxtree | High (Class III) | - | |
Cytotoxicity | vNN | NoPrediction | - | |
Genotoxic carcinogenity | Toxtree | Yes | - | |
Hepatotoxicity | admetSAR | No | - | |
pkCSM | No | - | ||
vNN | NoPrediction | - | ||
Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | No | ||
vNN | NoPrediction | - | ||
Human Ether-a-go-go-Related Gene Inhibitor I | pkCSM | No | - | |
Human Ether-a-go-go-Related Gene Inhibitor II | pkCSM | No | - | |
Mitochondrial Membrane Potential (MMP) | vNN | No | - | |
Maximum Recommended Tolerated Dose (MRTD) | pkCSM | Low | -0.15 mg/kg/day | |
vNN | - | 25 mg/day | ||
Non-Genotoxic carcinogenicity | Toxtree | No | - | |
Oral rat acute toxicity | pkCSM | - | 1.803 mol/kg (LD50) | |
pkCSM | - | 1.694 mg/kg_bw/day (LOAEL) | ||
Micronucleus | admetSAR | No | - | |
Skin sensitisation | pkCSM | No | - |
Predicted Toxicity properties | ||||
---|---|---|---|---|
Property | Tool | Interpretation | Probability/Value | |
Acute oral toxicity | admetSAR | - | 3.058 kg/mol | |
ProTox | - | 4000 mg/kg | ||
Acute oral toxicity class | admetSAR | III | - | |
ProTox | 5 | - | ||
Biodegradation | admetSAR | No | - | |
Toxtree | Class 2 (persistent chemical) | - | ||
Carcinogenicity (Three class) | admetSAR | Warning | - | |
Carcinogens | admetSAR | No | - | |
Toxtree | No | - | ||
Cramer's rule | Toxtree | High (Class III) | - | |
Cytotoxicity | vNN | No Prediction | - | |
Genotoxic carcinogenity | Toxtree | Yes | - | |
Hepatotoxicity | admetSAR | No | - | |
pkCSM | No | - | ||
vNN | No Prediction | - | ||
Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | No | ||
vNN | No Prediction | - | ||
Human Ether-a-go-go-Related Gene Inhibitor I | pkCSM | No | - | |
Human Ether-a-go-go-Related Gene Inhibitor II | pkCSM | No | - | |
Mitochondrial Membrane Potential (MMP) | vNN | No | - | |
Maximum Recommended Tolerated Dose (MRTD) | pkCSM | Low | -0.15 mg/kg/day | |
vNN | - | 25 mg/day | ||
Non-Genotoxic carcinogenicity | Toxtree | No | - | |
Oral rat acute toxicity | pkCSM | - | 1.803 mol/kg (LD50) | |
pkCSM | - | 1.694 mg/kg_bw/day (LOAEL) | ||
Micronucleus | admetSAR | No | - | |
Skin sensitisation | pkCSM | No | - |
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