Etamiphyllin (Predicted)

Basic Info

FADB-China IDP2584
Molecular NameEtamiphyllin
Basis for prediction Caffeine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6250
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8664
Similarity (based on MCS)0.7000
2D StructureNo image
SMILESCCN(CC)CCn1cnc2c1c(=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+0.9934
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5379
P-glycoprotein SubstrateSubstrate0.7167
P-glycoprotein InhibitorNon-inhibitor0.7604
Non-inhibitor0.8376
Renal Organic Cation TransporterNon-inhibitor0.6552
Distribution
Subcellular localizationMitochondria0.6739
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7923
CYP450 2D6 SubstrateNon-substrate0.7911
CYP450 3A4 SubstrateSubstrate0.5933
CYP450 1A2 InhibitorNon-inhibitor0.8947
CYP450 2C9 InhibitorNon-inhibitor0.9715
CYP450 2D6 InhibitorNon-inhibitor0.9347
CYP450 2C19 InhibitorNon-inhibitor0.9551
CYP450 3A4 InhibitorNon-inhibitor0.9667
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8999
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5363
Non-inhibitor0.5799
AMES ToxicityNon AMES toxic0.6825
CarcinogensNon-carcinogens0.9054
Fish ToxicityLow FHMT0.7428
Tetrahymena Pyriformis ToxicityHigh TPT0.7906
Honey Bee ToxicityLow HBT0.7789
BiodegradationNot ready biodegradable0.6484
Acute Oral ToxicityIII0.6711
Carcinogenicity (Three-class)Non-required0.7105

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0884LogS
Caco-2 Permeability1.0828LogPapp, cm/s
Rat Acute Toxicity2.8032LD50, mol/kg
Fish Toxicity1.7933pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3340pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link