Predict

Models

Blood-Brain Barrier
ModelA_BBB_I
Desc.The entire dataset were collected from Shen's work, which included 1839 compounds (1438 BBB+ and 401 BBB- compounds).
Q0.9429SE0.9861
SP0.788AUC0.9517
Reference
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Results

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9376
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.6856
P-glycoprotein SubstrateSubstrate0.5262
P-glycoprotein InhibitorNon-inhibitor0.5358
Inhibitor0.8205
Renal Organic Cation TransporterNon-inhibitor0.6488
Distribution
Subcellular localizationMitochondria0.8214
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8104
CYP450 2D6 SubstrateNon-substrate0.7596
CYP450 3A4 SubstrateSubstrate0.5611
CYP450 1A2 InhibitorInhibitor0.8676
CYP450 2C9 InhibitorInhibitor0.8438
CYP450 2D6 InhibitorInhibitor0.6042
CYP450 2C19 InhibitorInhibitor0.6766
CYP450 3A4 InhibitorInhibitor0.8828
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8823
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9825
Inhibitor0.6506
AMES ToxicityNon AMES toxic0.5237
CarcinogensNon-carcinogens0.8147
Fish ToxicityHigh FHMT0.9431
Tetrahymena Pyriformis ToxicityHigh TPT0.9739
Honey Bee ToxicityLow HBT0.8454
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5475
Carcinogenicity (Three-class)Non-required0.5890

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.4356LogS
Caco-2 Permeability0.3536LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.7787LD50, mol/kg
Fish Toxicity1.5698pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5697pIGC50, ug/L