1,7-Dimethylxanthine (Predicted)

Basic Info

FADB-China IDP2588
Molecular Name1,7-Dimethylxanthine
Basis for prediction Caffeine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5556
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8498
Similarity (based on MCS)0.9286
2D StructureNo image
SMILESCn1c(=O)[nH]c2ncn(C)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+0.9902
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6172
P-glycoprotein SubstrateNon-substrate0.7281
P-glycoprotein InhibitorNon-inhibitor0.8939
Non-inhibitor0.9110
Renal Organic Cation TransporterNon-inhibitor0.8807
Distribution
Subcellular localizationMitochondria0.7079
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7738
CYP450 2D6 SubstrateNon-substrate0.9117
CYP450 3A4 SubstrateNon-substrate0.5974
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9933
CYP450 2D6 InhibitorNon-inhibitor0.9827
CYP450 2C19 InhibitorNon-inhibitor0.9895
CYP450 3A4 InhibitorNon-inhibitor0.9616
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9956
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8819
Non-inhibitor0.8927
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9447
Fish ToxicityLow FHMT0.7912
Tetrahymena Pyriformis ToxicityHigh TPT0.7458
Honey Bee ToxicityLow HBT0.8027
BiodegradationReady biodegradable0.5942
Acute Oral ToxicityII0.7269
Carcinogenicity (Three-class)Non-required0.7077

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.4524LogS
Caco-2 Permeability1.3897LogPapp, cm/s
Rat Acute Toxicity2.7898LD50, mol/kg
Fish Toxicity2.1827pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2261pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link