Aminophylline (Predicted)

Basic Info

FADB-China IDP2576
Molecular NameAminophylline
Basis for prediction Caffeine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4056
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9030
Similarity (based on MCS)0.4194
2D StructureNo image
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN
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+0.5908
Human Intestinal AbsorptionHIA+0.9778
Caco-2 PermeabilityCaco2-0.6802
P-glycoprotein SubstrateSubstrate0.7341
P-glycoprotein InhibitorNon-inhibitor0.9164
Non-inhibitor0.9673
Renal Organic Cation TransporterNon-inhibitor0.7935
Distribution
Subcellular localizationNucleus0.4589
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8073
CYP450 2D6 SubstrateNon-substrate0.8093
CYP450 3A4 SubstrateSubstrate0.5482
CYP450 1A2 InhibitorNon-inhibitor0.8726
CYP450 2C9 InhibitorNon-inhibitor0.9332
CYP450 2D6 InhibitorNon-inhibitor0.9633
CYP450 2C19 InhibitorNon-inhibitor0.9184
CYP450 3A4 InhibitorNon-inhibitor0.8031
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8858
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7876
Inhibitor0.6143
AMES ToxicityNon AMES toxic0.6724
CarcinogensNon-carcinogens0.8696
Fish ToxicityLow FHMT0.5544
Tetrahymena Pyriformis ToxicityHigh TPT0.9055
Honey Bee ToxicityLow HBT0.7981
BiodegradationNot ready biodegradable0.9149
Acute Oral ToxicityIII0.6097
Carcinogenicity (Three-class)Non-required0.6616

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3650LogS
Caco-2 Permeability0.1773LogPapp, cm/s
Rat Acute Toxicity2.4979LD50, mol/kg
Fish Toxicity1.7140pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3961pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB,
PubChem LinkURL Link