Pholedrine (Predicted)

Basic Info

FADB-China IDP2626
Molecular NamePholedrine
Basis for prediction Methamphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6316
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8456
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCNC(C)Cc1ccc(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+0.7041
Human Intestinal AbsorptionHIA+0.9880
Caco-2 PermeabilityCaco2+0.7477
P-glycoprotein SubstrateNon-substrate0.5538
P-glycoprotein InhibitorNon-inhibitor0.9817
Non-inhibitor0.9789
Renal Organic Cation TransporterNon-inhibitor0.7853
Distribution
Subcellular localizationLysosome0.3943
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7659
CYP450 2D6 SubstrateSubstrate0.7463
CYP450 3A4 SubstrateNon-substrate0.6177
CYP450 1A2 InhibitorNon-inhibitor0.6196
CYP450 2C9 InhibitorNon-inhibitor0.9314
CYP450 2D6 InhibitorInhibitor0.7747
CYP450 2C19 InhibitorNon-inhibitor0.6798
CYP450 3A4 InhibitorNon-inhibitor0.9440
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8930
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8874
Non-inhibitor0.8748
AMES ToxicityNon AMES toxic0.8344
CarcinogensNon-carcinogens0.8540
Fish ToxicityHigh FHMT0.8481
Tetrahymena Pyriformis ToxicityHigh TPT0.7041
Honey Bee ToxicityHigh HBT0.5703
BiodegradationNot ready biodegradable0.9268
Acute Oral ToxicityII0.5311
Carcinogenicity (Three-class)Non-required0.7517

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6547LogS
Caco-2 Permeability1.0169LogPapp, cm/s
Rat Acute Toxicity2.8247LD50, mol/kg
Fish Toxicity1.8861pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4419pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link