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+0.9832
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7343
P-glycoprotein SubstrateNon-substrate0.5647
P-glycoprotein InhibitorNon-inhibitor0.7265
Non-inhibitor0.8161
Renal Organic Cation TransporterNon-inhibitor0.8900
Distribution
Subcellular localizationPlasma membrane0.6085
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7833
CYP450 2D6 SubstrateNon-substrate0.8485
CYP450 3A4 SubstrateNon-substrate0.6088
CYP450 1A2 InhibitorInhibitor0.6996
CYP450 2C9 InhibitorNon-inhibitor0.7784
CYP450 2D6 InhibitorNon-inhibitor0.9296
CYP450 2C19 InhibitorNon-inhibitor0.5997
CYP450 3A4 InhibitorNon-inhibitor0.9047
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6994
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8068
Non-inhibitor0.9029
AMES ToxicityNon AMES toxic0.8377
CarcinogensNon-carcinogens0.6766
Fish ToxicityHigh FHMT0.5948
Tetrahymena Pyriformis ToxicityHigh TPT0.9810
Honey Bee ToxicityHigh HBT0.7228
BiodegradationReady biodegradable0.6422
Acute Oral ToxicityIII0.6386
Carcinogenicity (Three-class)Non-required0.5506

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.1462LogS
Caco-2 Permeability1.6547LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.8584LD50, mol/kg
Fish Toxicity1.3523pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3606pIGC50, ug/L