Uranium Pentachloride (Predicted)

Basic Info

FADB-China IDP0474
Molecular NameUranium Pentachloride
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[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[U]
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+0.9750
Human Intestinal AbsorptionHIA+0.9445
Caco-2 PermeabilityCaco2+0.6764
P-glycoprotein SubstrateNon-substrate0.9039
P-glycoprotein InhibitorNon-inhibitor0.9891
Non-inhibitor0.9866
Renal Organic Cation TransporterNon-inhibitor0.9196
Distribution
Subcellular localizationLysosome0.4979
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8116
CYP450 2D6 SubstrateNon-substrate0.7170
CYP450 3A4 SubstrateNon-substrate0.7571
CYP450 1A2 InhibitorNon-inhibitor0.7506
CYP450 2C9 InhibitorNon-inhibitor0.8586
CYP450 2D6 InhibitorNon-inhibitor0.9306
CYP450 2C19 InhibitorNon-inhibitor0.8304
CYP450 3A4 InhibitorNon-inhibitor0.9560
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9002
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9433
Non-inhibitor0.9634
AMES ToxicityNon AMES toxic0.6808
CarcinogensCarcinogens 0.7640
Fish ToxicityHigh FHMT0.5199
Tetrahymena Pyriformis ToxicityHigh TPT0.6171
Honey Bee ToxicityHigh HBT0.8244
BiodegradationReady biodegradable0.6815
Acute Oral ToxicityIII0.7301
Carcinogenicity (Three-class)Non-required0.5321

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.2635LogS
Caco-2 Permeability1.5070LogPapp, cm/s
Rat Acute Toxicity1.9786LD50, mol/kg
Fish Toxicity1.0431pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2629pIGC50, ug/L

References

TitleData Sources
Source FRCD, T3DB
PubChem LinkURL Link