Arsine (Predicted)

Basic Info

FADB-China IDP0426
Molecular NameArsine
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[As]
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+0.9733
Human Intestinal AbsorptionHIA+0.9838
Caco-2 PermeabilityCaco2+0.7354
P-glycoprotein SubstrateNon-substrate0.8810
P-glycoprotein InhibitorNon-inhibitor0.9787
Non-inhibitor0.9858
Renal Organic Cation TransporterNon-inhibitor0.9108
Distribution
Subcellular localizationLysosome0.5856
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8466
CYP450 2D6 SubstrateNon-substrate0.8259
CYP450 3A4 SubstrateNon-substrate0.8158
CYP450 1A2 InhibitorNon-inhibitor0.8828
CYP450 2C9 InhibitorNon-inhibitor0.9313
CYP450 2D6 InhibitorNon-inhibitor0.9703
CYP450 2C19 InhibitorNon-inhibitor0.9559
CYP450 3A4 InhibitorNon-inhibitor0.9865
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8740
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9547
Non-inhibitor0.9746
AMES ToxicityNon AMES toxic0.9633
CarcinogensCarcinogens 0.6640
Fish ToxicityLow FHMT0.6181
Tetrahymena Pyriformis ToxicityLow TPT0.6631
Honey Bee ToxicityHigh HBT0.8199
BiodegradationReady biodegradable0.6918
Acute Oral ToxicityIII0.5846
Carcinogenicity (Three-class)Warning0.4769

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.2582LogS
Caco-2 Permeability1.6017LogPapp, cm/s
Rat Acute Toxicity2.0135LD50, mol/kg
Fish Toxicity1.5413pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7156pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, T3DB, IARC Carcinogens Group 1
PubChem LinkURL Link