Etofylline (Predicted)

Basic Info

FADB-China IDP2583
Molecular NameEtofylline
Basis for prediction Caffeine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6869
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9004
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCn1c(=O)c2c(ncn2CCO)n(C)c1=O
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+0.8626
Human Intestinal AbsorptionHIA+0.9936
Caco-2 PermeabilityCaco2-0.5779
P-glycoprotein SubstrateSubstrate0.5140
P-glycoprotein InhibitorNon-inhibitor0.9576
Non-inhibitor0.8990
Renal Organic Cation TransporterNon-inhibitor0.7771
Distribution
Subcellular localizationMitochondria0.7532
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7460
CYP450 2D6 SubstrateNon-substrate0.8622
CYP450 3A4 SubstrateNon-substrate0.5443
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9637
CYP450 2D6 InhibitorNon-inhibitor0.9644
CYP450 2C19 InhibitorNon-inhibitor0.9372
CYP450 3A4 InhibitorNon-inhibitor0.9439
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9393
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7707
Non-inhibitor0.8898
AMES ToxicityNon AMES toxic0.7163
CarcinogensNon-carcinogens0.8667
Fish ToxicityLow FHMT0.9158
Tetrahymena Pyriformis ToxicityHigh TPT0.8357
Honey Bee ToxicityLow HBT0.7977
BiodegradationNot ready biodegradable0.5594
Acute Oral ToxicityIII0.7757
Carcinogenicity (Three-class)Non-required0.6578

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1354LogS
Caco-2 Permeability0.9850LogPapp, cm/s
Rat Acute Toxicity2.4676LD50, mol/kg
Fish Toxicity1.7759pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2501pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link