Phosphine (Predicted)

Basic Info

FADB-China IDP0242
Molecular NamePhosphine
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
SMILESP
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+0.9749
Human Intestinal AbsorptionHIA+0.9688
Caco-2 PermeabilityCaco2+0.7271
P-glycoprotein SubstrateNon-substrate0.8843
P-glycoprotein InhibitorNon-inhibitor0.9756
Non-inhibitor0.9858
Renal Organic Cation TransporterNon-inhibitor0.9158
Distribution
Subcellular localizationLysosome0.4873
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8290
CYP450 2D6 SubstrateNon-substrate0.8264
CYP450 3A4 SubstrateNon-substrate0.8149
CYP450 1A2 InhibitorNon-inhibitor0.8931
CYP450 2C9 InhibitorNon-inhibitor0.9419
CYP450 2D6 InhibitorNon-inhibitor0.9723
CYP450 2C19 InhibitorNon-inhibitor0.9606
CYP450 3A4 InhibitorNon-inhibitor0.9824
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8924
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9489
Non-inhibitor0.9757
AMES ToxicityNon AMES toxic0.9656
CarcinogensCarcinogens 0.6575
Fish ToxicityLow FHMT0.6542
Tetrahymena Pyriformis ToxicityLow TPT0.6631
Honey Bee ToxicityHigh HBT0.8551
BiodegradationReady biodegradable0.8291
Acute Oral ToxicityIII0.6449
Carcinogenicity (Three-class)Warning0.4812

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1574LogS
Caco-2 Permeability1.4907LogPapp, cm/s
Rat Acute Toxicity2.2920LD50, mol/kg
Fish Toxicity1.6189pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7156pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link