Proxyphylline (Predicted)

Basic Info

FADB-China IDP2579
Molecular NameProxyphylline
Basis for prediction Caffeine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6931
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8547
Similarity (based on MCS)0.8235
2D StructureNo image
SMILESCC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
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+0.9421
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5241
P-glycoprotein SubstrateNon-substrate0.5662
P-glycoprotein InhibitorNon-inhibitor0.8898
Non-inhibitor0.5072
Renal Organic Cation TransporterNon-inhibitor0.9121
Distribution
Subcellular localizationMitochondria0.7246
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7686
CYP450 2D6 SubstrateNon-substrate0.8504
CYP450 3A4 SubstrateSubstrate0.5177
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9296
CYP450 2D6 InhibitorNon-inhibitor0.9528
CYP450 2C19 InhibitorNon-inhibitor0.9421
CYP450 3A4 InhibitorNon-inhibitor0.9836
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9676
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8981
Non-inhibitor0.9376
AMES ToxicityNon AMES toxic0.7649
CarcinogensNon-carcinogens0.8455
Fish ToxicityLow FHMT0.8010
Tetrahymena Pyriformis ToxicityHigh TPT0.8672
Honey Bee ToxicityLow HBT0.7352
BiodegradationNot ready biodegradable0.6968
Acute Oral ToxicityII0.7347
Carcinogenicity (Three-class)Non-required0.6223

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5870LogS
Caco-2 Permeability1.4486LogPapp, cm/s
Rat Acute Toxicity2.6827LD50, mol/kg
Fish Toxicity1.5716pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3367pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link