Mephentermine (Predicted)

Basic Info

FADB-China IDP2482
Molecular NameMephentermine
Basis for prediction Phentermine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7568
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8992
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCNC(C)(C)Cc1ccccc1
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+0.9664
Human Intestinal AbsorptionHIA+0.9925
Caco-2 PermeabilityCaco2+0.7962
P-glycoprotein SubstrateNon-substrate0.5711
P-glycoprotein InhibitorNon-inhibitor0.8782
Non-inhibitor0.9574
Renal Organic Cation TransporterNon-inhibitor0.7750
Distribution
Subcellular localizationLysosome0.8276
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7797
CYP450 2D6 SubstrateSubstrate0.7109
CYP450 3A4 SubstrateNon-substrate0.5507
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9230
CYP450 2D6 InhibitorInhibitor0.8932
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8388
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8682
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9804
Non-inhibitor0.8720
AMES ToxicityNon AMES toxic0.9790
CarcinogensNon-carcinogens0.8079
Fish ToxicityHigh FHMT0.9270
Tetrahymena Pyriformis ToxicityHigh TPT0.9667
Honey Bee ToxicityHigh HBT0.5449
BiodegradationNot ready biodegradable0.9633
Acute Oral ToxicityII0.5433
Carcinogenicity (Three-class)Non-required0.6960

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0962LogS
Caco-2 Permeability1.7616LogPapp, cm/s
Rat Acute Toxicity2.8952LD50, mol/kg
Fish Toxicity0.5953pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0216pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link