Dioxethedrin (Predicted)

Basic Info

FADB-China IDP1564
Molecular NameDioxethedrin
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6122
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8657
Similarity (based on MCS)0.8235
2D StructureNo image
SMILESCCNC(C)C(O)c1ccc(O)c(O)c1
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-0.9205
Human Intestinal AbsorptionHIA+0.9932
Caco-2 PermeabilityCaco2-0.5791
P-glycoprotein SubstrateSubstrate0.5682
P-glycoprotein InhibitorNon-inhibitor0.9595
Non-inhibitor0.9630
Renal Organic Cation TransporterNon-inhibitor0.8771
Distribution
Subcellular localizationMitochondria0.7437
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7663
CYP450 2D6 SubstrateNon-substrate0.7016
CYP450 3A4 SubstrateNon-substrate0.6965
CYP450 1A2 InhibitorNon-inhibitor0.5734
CYP450 2C9 InhibitorNon-inhibitor0.8712
CYP450 2D6 InhibitorNon-inhibitor0.9208
CYP450 2C19 InhibitorNon-inhibitor0.8640
CYP450 3A4 InhibitorNon-inhibitor0.9204
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7640
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9527
Non-inhibitor0.7289
AMES ToxicityNon AMES toxic0.7050
CarcinogensNon-carcinogens0.8785
Fish ToxicityHigh FHMT0.7833
Tetrahymena Pyriformis ToxicityHigh TPT0.8066
Honey Bee ToxicityLow HBT0.5531
BiodegradationNot ready biodegradable0.8918
Acute Oral ToxicityII0.5989
Carcinogenicity (Three-class)Non-required0.6745

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.4514LogS
Caco-2 Permeability0.6238LogPapp, cm/s
Rat Acute Toxicity2.6021LD50, mol/kg
Fish Toxicity1.7362pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1987pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link