(+)-Pseudoephedrine (Predicted)

Basic Info

FADB-China IDP2608
Molecular Name(+)-Pseudoephedrine
Basis for prediction Norpseudoephedrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7568
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8811
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCNC(C)C(O)c1ccccc1
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+0.5638
Human Intestinal AbsorptionHIA+0.9645
Caco-2 PermeabilityCaco2+0.8866
P-glycoprotein SubstrateNon-substrate0.7182
P-glycoprotein InhibitorNon-inhibitor0.9795
Non-inhibitor0.9840
Renal Organic Cation TransporterNon-inhibitor0.8965
Distribution
Subcellular localizationLysosome0.5451
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8001
CYP450 2D6 SubstrateNon-substrate0.7839
CYP450 3A4 SubstrateNon-substrate0.7235
CYP450 1A2 InhibitorNon-inhibitor0.5595
CYP450 2C9 InhibitorNon-inhibitor0.7209
CYP450 2D6 InhibitorInhibitor0.5846
CYP450 2C19 InhibitorNon-inhibitor0.5737
CYP450 3A4 InhibitorNon-inhibitor0.9431
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9070
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9329
Non-inhibitor0.9277
AMES ToxicityNon AMES toxic0.9517
CarcinogensNon-carcinogens0.7739
Fish ToxicityLow FHMT0.6240
Tetrahymena Pyriformis ToxicityHigh TPT0.9074
Honey Bee ToxicityLow HBT0.5194
BiodegradationNot ready biodegradable0.7807
Acute Oral ToxicityIII0.8940
Carcinogenicity (Three-class)Non-required0.7401

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.4821LogS
Caco-2 Permeability1.1338LogPapp, cm/s
Rat Acute Toxicity2.3882LD50, mol/kg
Fish Toxicity3.0367pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2968pIGC50, ug/L

References

TitleData Sources
Source DrugBank, National Health Commission of the People's Republic of China, DEA Chemicals, T3DB, OpenFoodTox
PubChem LinkURL Link