Isbufylline (Predicted)

Basic Info

FADB-China IDP2581
Molecular NameIsbufylline
Basis for prediction Caffeine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6931
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8836
Similarity (based on MCS)0.8235
2D StructureNo image
SMILESCC(C)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+0.9930
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5258
P-glycoprotein SubstrateNon-substrate0.6297
P-glycoprotein InhibitorNon-inhibitor0.7476
Inhibitor0.5540
Renal Organic Cation TransporterNon-inhibitor0.8342
Distribution
Subcellular localizationMitochondria0.7917
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7740
CYP450 2D6 SubstrateNon-substrate0.7259
CYP450 3A4 SubstrateSubstrate0.5549
CYP450 1A2 InhibitorInhibitor0.6467
CYP450 2C9 InhibitorNon-inhibitor0.9447
CYP450 2D6 InhibitorNon-inhibitor0.9766
CYP450 2C19 InhibitorNon-inhibitor0.9674
CYP450 3A4 InhibitorNon-inhibitor0.9389
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9533
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8809
Non-inhibitor0.7931
AMES ToxicityNon AMES toxic0.7894
CarcinogensNon-carcinogens0.9164
Fish ToxicityLow FHMT0.5175
Tetrahymena Pyriformis ToxicityHigh TPT0.8348
Honey Bee ToxicityLow HBT0.7260
BiodegradationNot ready biodegradable0.5255
Acute Oral ToxicityII0.4545
Carcinogenicity (Three-class)Non-required0.6901

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.8147LogS
Caco-2 Permeability1.5092LogPapp, cm/s
Rat Acute Toxicity3.3668LD50, mol/kg
Fish Toxicity1.7325pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4000pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link