Cd-Pb (Predicted)

Basic Info

FADB-China IDP0371
Molecular NameCd-Pb
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILES[Cd].[Pb]
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9708
Human Intestinal AbsorptionHIA+0.9838
Caco-2 PermeabilityCaco2+0.7036
P-glycoprotein SubstrateNon-substrate0.8805
P-glycoprotein InhibitorNon-inhibitor0.9765
Non-inhibitor0.9855
Renal Organic Cation TransporterNon-inhibitor0.9107
Distribution
Subcellular localizationLysosome0.5810
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8465
CYP450 2D6 SubstrateNon-substrate0.8229
CYP450 3A4 SubstrateNon-substrate0.8084
CYP450 1A2 InhibitorNon-inhibitor0.8400
CYP450 2C9 InhibitorNon-inhibitor0.8999
CYP450 2D6 InhibitorNon-inhibitor0.9560
CYP450 2C19 InhibitorNon-inhibitor0.9312
CYP450 3A4 InhibitorNon-inhibitor0.9791
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8696
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9547
Non-inhibitor0.9725
AMES ToxicityNon AMES toxic0.9474
CarcinogensCarcinogens 0.6525
Fish ToxicityLow FHMT0.6174
Tetrahymena Pyriformis ToxicityLow TPT0.6398
Honey Bee ToxicityHigh HBT0.8081
BiodegradationReady biodegradable0.6901
Acute Oral ToxicityIII0.5860
Carcinogenicity (Three-class)Non-required0.4731

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3853LogS
Caco-2 Permeability1.5671LogPapp, cm/s
Rat Acute Toxicity2.0868LD50, mol/kg
Fish Toxicity1.5272pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6366pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link