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+0.9007
Human Intestinal AbsorptionHIA+0.9903
Caco-2 PermeabilityCaco2+0.8864
P-glycoprotein SubstrateNon-substrate0.6469
P-glycoprotein InhibitorNon-inhibitor0.8490
Non-inhibitor0.9368
Renal Organic Cation TransporterNon-inhibitor0.8889
Distribution
Subcellular localizationMitochondria0.9024
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7671
CYP450 2D6 SubstrateNon-substrate0.5652
CYP450 3A4 SubstrateSubstrate0.5541
CYP450 1A2 InhibitorInhibitor0.5624
CYP450 2C9 InhibitorNon-inhibitor0.9200
CYP450 2D6 InhibitorNon-inhibitor0.9142
CYP450 2C19 InhibitorNon-inhibitor0.7903
CYP450 3A4 InhibitorNon-inhibitor0.8145
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7835
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9511
Non-inhibitor0.9225
AMES ToxicityNon AMES toxic0.9344
CarcinogensNon-carcinogens0.7320
Fish ToxicityHigh FHMT0.5200
Tetrahymena Pyriformis ToxicityHigh TPT0.7314
Honey Bee ToxicityHigh HBT0.8658
BiodegradationNot ready biodegradable0.8871
Acute Oral ToxicityIII0.8429
Carcinogenicity (Three-class)Non-required0.6353

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.9751LogS
Caco-2 Permeability1.6943LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.8232LD50, mol/kg
Fish Toxicity0.4143pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2241pIGC50, ug/L