Phentermine (Predicted)

Basic Info

FADB-China IDP2547
Molecular NamePhentermine
Basis for prediction Mephentermine
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
SMILESCC(C)(N)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+0.9590
Human Intestinal AbsorptionHIA+0.9964
Caco-2 PermeabilityCaco2+0.7688
P-glycoprotein SubstrateNon-substrate0.6477
P-glycoprotein InhibitorNon-inhibitor0.9340
Non-inhibitor0.9801
Renal Organic Cation TransporterNon-inhibitor0.8236
Distribution
Subcellular localizationLysosome0.9391
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8411
CYP450 2D6 SubstrateSubstrate0.7204
CYP450 3A4 SubstrateNon-substrate0.6493
CYP450 1A2 InhibitorNon-inhibitor0.7962
CYP450 2C9 InhibitorNon-inhibitor0.8861
CYP450 2D6 InhibitorInhibitor0.7825
CYP450 2C19 InhibitorNon-inhibitor0.8996
CYP450 3A4 InhibitorNon-inhibitor0.7348
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8782
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9867
Non-inhibitor0.8734
AMES ToxicityNon AMES toxic0.9681
CarcinogensNon-carcinogens0.6949
Fish ToxicityHigh FHMT0.8001
Tetrahymena Pyriformis ToxicityHigh TPT0.8904
Honey Bee ToxicityLow HBT0.5353
BiodegradationNot ready biodegradable0.9303
Acute Oral ToxicityII0.5831
Carcinogenicity (Three-class)Non-required0.6848

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2608LogS
Caco-2 Permeability1.4281LogPapp, cm/s
Rat Acute Toxicity2.8400LD50, mol/kg
Fish Toxicity1.1120pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3801pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB, T3DB,
PubChem LinkURL Link