Acephylline (Predicted)

Basic Info

FADB-China IDP2582
Molecular NameAcephylline
Basis for prediction Caffeine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6733
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8557
Similarity (based on MCS)0.8235
2D StructureNo image
SMILESCn1c(=O)c2c(ncn2CC(=O)O)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+0.8225
Human Intestinal AbsorptionHIA+0.9601
Caco-2 PermeabilityCaco2-0.6083
P-glycoprotein SubstrateNon-substrate0.5997
P-glycoprotein InhibitorNon-inhibitor0.9691
Non-inhibitor0.9476
Renal Organic Cation TransporterNon-inhibitor0.9204
Distribution
Subcellular localizationMitochondria0.6338
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7641
CYP450 2D6 SubstrateNon-substrate0.8812
CYP450 3A4 SubstrateNon-substrate0.5712
CYP450 1A2 InhibitorNon-inhibitor0.9613
CYP450 2C9 InhibitorNon-inhibitor0.9629
CYP450 2D6 InhibitorNon-inhibitor0.9645
CYP450 2C19 InhibitorNon-inhibitor0.9468
CYP450 3A4 InhibitorNon-inhibitor0.9871
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9757
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9430
Non-inhibitor0.9660
AMES ToxicityNon AMES toxic0.8300
CarcinogensNon-carcinogens0.8915
Fish ToxicityLow FHMT0.6366
Tetrahymena Pyriformis ToxicityHigh TPT0.8646
Honey Bee ToxicityLow HBT0.7649
BiodegradationNot ready biodegradable0.6006
Acute Oral ToxicityIII0.7873
Carcinogenicity (Three-class)Non-required0.6293

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.4492LogS
Caco-2 Permeability0.6708LogPapp, cm/s
Rat Acute Toxicity2.4546LD50, mol/kg
Fish Toxicity1.6194pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2666pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link