Oxilofrin (Predicted)

Basic Info

FADB-China IDP2466
Molecular NameOxilofrin
Basis for prediction Epinephrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4096
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7176
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCNC(C)C(O)c1ccc(O)cc1
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-0.8979
Human Intestinal AbsorptionHIA+0.9784
Caco-2 PermeabilityCaco2+0.7824
P-glycoprotein SubstrateNon-substrate0.7122
P-glycoprotein InhibitorNon-inhibitor0.9877
Non-inhibitor0.9915
Renal Organic Cation TransporterNon-inhibitor0.9031
Distribution
Subcellular localizationMitochondria0.6158
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7843
CYP450 2D6 SubstrateNon-substrate0.5678
CYP450 3A4 SubstrateNon-substrate0.6502
CYP450 1A2 InhibitorNon-inhibitor0.7274
CYP450 2C9 InhibitorNon-inhibitor0.9218
CYP450 2D6 InhibitorNon-inhibitor0.8431
CYP450 2C19 InhibitorNon-inhibitor0.8562
CYP450 3A4 InhibitorNon-inhibitor0.8748
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9246
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8909
Non-inhibitor0.9395
AMES ToxicityNon AMES toxic0.9037
CarcinogensNon-carcinogens0.8842
Fish ToxicityLow FHMT0.6109
Tetrahymena Pyriformis ToxicityHigh TPT0.9653
Honey Bee ToxicityHigh HBT0.6077
BiodegradationNot ready biodegradable0.7150
Acute Oral ToxicityIII0.5130
Carcinogenicity (Three-class)Non-required0.6893

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.4408LogS
Caco-2 Permeability0.9345LogPapp, cm/s
Rat Acute Toxicity2.5771LD50, mol/kg
Fish Toxicity2.3818pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2149pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link