1-Methylxanthine (Predicted)

Basic Info

FADB-China IDP2585
Molecular Name1-Methylxanthine
Basis for prediction Caffeine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3636
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7684
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCn1c(=O)[nH]c2nc[nH]c2c1=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+0.9466
Human Intestinal AbsorptionHIA+0.9886
Caco-2 PermeabilityCaco2-0.5116
P-glycoprotein SubstrateNon-substrate0.6088
P-glycoprotein InhibitorNon-inhibitor0.9098
Non-inhibitor0.9728
Renal Organic Cation TransporterNon-inhibitor0.9109
Distribution
Subcellular localizationMitochondria0.6487
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7439
CYP450 2D6 SubstrateNon-substrate0.8703
CYP450 3A4 SubstrateNon-substrate0.6412
CYP450 1A2 InhibitorNon-inhibitor0.9028
CYP450 2C9 InhibitorNon-inhibitor0.9849
CYP450 2D6 InhibitorNon-inhibitor0.9582
CYP450 2C19 InhibitorNon-inhibitor0.9639
CYP450 3A4 InhibitorNon-inhibitor0.9598
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9923
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8669
Non-inhibitor0.7844
AMES ToxicityNon AMES toxic0.8762
CarcinogensNon-carcinogens0.9527
Fish ToxicityLow FHMT0.7337
Tetrahymena Pyriformis ToxicityHigh TPT0.9457
Honey Bee ToxicityLow HBT0.8106
BiodegradationReady biodegradable0.5256
Acute Oral ToxicityII0.5066
Carcinogenicity (Three-class)Non-required0.7246

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.7039LogS
Caco-2 Permeability0.9510LogPapp, cm/s
Rat Acute Toxicity2.4188LD50, mol/kg
Fish Toxicity2.2248pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2950pIGC50, ug/L

References

TitleData Sources
Source , ToxinDB
PubChem LinkURL Link