Theobromine (Predicted)

Basic Info

FADB-China IDP2573
Molecular NameTheobromine
Basis for prediction Caffeine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6222
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8986
Similarity (based on MCS)0.9286
2D StructureNo image
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2C
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 FRCD
PubChem LinkURL Link