3-Methylxanthine (Predicted)

Basic Info

FADB-China IDP2587
Molecular Name3-Methylxanthine
Basis for prediction Caffeine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3636
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8083
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCn1c(=O)[nH]c(=O)c2[nH]cnc21
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+0.9630
Human Intestinal AbsorptionHIA+0.9945
Caco-2 PermeabilityCaco2+0.5328
P-glycoprotein SubstrateNon-substrate0.6217
P-glycoprotein InhibitorNon-inhibitor0.9213
Non-inhibitor0.9807
Renal Organic Cation TransporterNon-inhibitor0.9008
Distribution
Subcellular localizationMitochondria0.7414
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7663
CYP450 2D6 SubstrateNon-substrate0.8692
CYP450 3A4 SubstrateNon-substrate0.6423
CYP450 1A2 InhibitorNon-inhibitor0.9370
CYP450 2C9 InhibitorNon-inhibitor0.9862
CYP450 2D6 InhibitorNon-inhibitor0.9618
CYP450 2C19 InhibitorNon-inhibitor0.9697
CYP450 3A4 InhibitorNon-inhibitor0.9623
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9947
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8630
Non-inhibitor0.8530
AMES ToxicityNon AMES toxic0.8712
CarcinogensNon-carcinogens0.9504
Fish ToxicityLow FHMT0.5952
Tetrahymena Pyriformis ToxicityHigh TPT0.9082
Honey Bee ToxicityLow HBT0.8273
BiodegradationNot ready biodegradable0.5332
Acute Oral ToxicityII0.5826
Carcinogenicity (Three-class)Non-required0.7198

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5205LogS
Caco-2 Permeability1.0960LogPapp, cm/s
Rat Acute Toxicity2.4367LD50, mol/kg
Fish Toxicity2.2308pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2739pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link