8-chlorotheophylline (Predicted)

Basic Info

FADB-China IDP2589
Molecular Name8-chlorotheophylline
Basis for prediction Caffeine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5217
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8112
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESCn1c(=O)c2[nH]c(Cl)nc2n(C)c1=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+0.9797
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5755
P-glycoprotein SubstrateNon-substrate0.7324
P-glycoprotein InhibitorNon-inhibitor0.9367
Non-inhibitor0.8823
Renal Organic Cation TransporterNon-inhibitor0.8603
Distribution
Subcellular localizationMitochondria0.5243
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7830
CYP450 2D6 SubstrateNon-substrate0.8934
CYP450 3A4 SubstrateNon-substrate0.5279
CYP450 1A2 InhibitorNon-inhibitor0.5199
CYP450 2C9 InhibitorNon-inhibitor0.9642
CYP450 2D6 InhibitorNon-inhibitor0.9709
CYP450 2C19 InhibitorNon-inhibitor0.9072
CYP450 3A4 InhibitorNon-inhibitor0.9188
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9843
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8407
Non-inhibitor0.8737
AMES ToxicityNon AMES toxic0.7961
CarcinogensNon-carcinogens0.9049
Fish ToxicityLow FHMT0.5444
Tetrahymena Pyriformis ToxicityHigh TPT0.9304
Honey Bee ToxicityLow HBT0.8561
BiodegradationNot ready biodegradable0.8856
Acute Oral ToxicityIII0.5105
Carcinogenicity (Three-class)Non-required0.6853

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2453LogS
Caco-2 Permeability1.3623LogPapp, cm/s
Rat Acute Toxicity2.6261LD50, mol/kg
Fish Toxicity1.9257pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6310pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link