7-Methylxanthine (Predicted)

Basic Info

FADB-China IDP2586
Molecular Name7-Methylxanthine
Basis for prediction Caffeine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4318
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7204
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCn1cnc2[nH]c(=O)[nH]c(=O)c21
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+0.9793
Human Intestinal AbsorptionHIA+0.9920
Caco-2 PermeabilityCaco2-0.5827
P-glycoprotein SubstrateNon-substrate0.6253
P-glycoprotein InhibitorNon-inhibitor0.9195
Non-inhibitor0.9322
Renal Organic Cation TransporterNon-inhibitor0.8816
Distribution
Subcellular localizationMitochondria0.6189
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6918
CYP450 2D6 SubstrateNon-substrate0.8280
CYP450 3A4 SubstrateNon-substrate0.6660
CYP450 1A2 InhibitorNon-inhibitor0.8316
CYP450 2C9 InhibitorNon-inhibitor0.9702
CYP450 2D6 InhibitorNon-inhibitor0.9382
CYP450 2C19 InhibitorNon-inhibitor0.9351
CYP450 3A4 InhibitorNon-inhibitor0.9327
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9907
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9050
Non-inhibitor0.8839
AMES ToxicityNon AMES toxic0.8194
CarcinogensNon-carcinogens0.9483
Fish ToxicityLow FHMT0.8097
Tetrahymena Pyriformis ToxicityHigh TPT0.9078
Honey Bee ToxicityLow HBT0.7597
BiodegradationReady biodegradable0.5517
Acute Oral ToxicityIII0.4984
Carcinogenicity (Three-class)Non-required0.6995

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2743LogS
Caco-2 Permeability0.5534LogPapp, cm/s
Rat Acute Toxicity2.2571LD50, mol/kg
Fish Toxicity2.3461pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2427pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link