Phenmetrazine (Predicted)

Basic Info

FADB-China IDP2546
Molecular NamePhenmetrazine
Basis for prediction Phendimetrazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6598
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8814
Similarity (based on MCS)0.9286
2D StructureNo image
SMILESCC1NCCOC1c1ccccc1
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+0.9723
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7082
P-glycoprotein SubstrateSubstrate0.5953
P-glycoprotein InhibitorNon-inhibitor0.7284
Non-inhibitor0.9708
Renal Organic Cation TransporterInhibitor0.5000
Distribution
Subcellular localizationLysosome0.6181
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7859
CYP450 2D6 SubstrateNon-substrate0.5985
CYP450 3A4 SubstrateNon-substrate0.5798
CYP450 1A2 InhibitorNon-inhibitor0.6065
CYP450 2C9 InhibitorNon-inhibitor0.9188
CYP450 2D6 InhibitorNon-inhibitor0.6846
CYP450 2C19 InhibitorNon-inhibitor0.7002
CYP450 3A4 InhibitorNon-inhibitor0.8524
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7188
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7603
Non-inhibitor0.7129
AMES ToxicityNon AMES toxic0.8037
CarcinogensNon-carcinogens0.9102
Fish ToxicityLow FHMT0.7368
Tetrahymena Pyriformis ToxicityHigh TPT0.6062
Honey Bee ToxicityLow HBT0.7628
BiodegradationNot ready biodegradable0.9538
Acute Oral ToxicityII0.7451
Carcinogenicity (Three-class)Non-required0.6373

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3175LogS
Caco-2 Permeability1.4571LogPapp, cm/s
Rat Acute Toxicity2.6487LD50, mol/kg
Fish Toxicity2.1588pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1589pIGC50, ug/L

References

TitleData Sources
Source DrugBank, , T3DB
PubChem LinkURL Link