Mephentermine hemisulfate (Predicted)

Basic Info

FADB-China IDP2486
Molecular NameMephentermine hemisulfate
Basis for prediction Phentermine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4553
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8657
Similarity (based on MCS)0.3793
2D StructureNo image
SMILESCNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O
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+0.8820
Human Intestinal AbsorptionHIA+0.7280
Caco-2 PermeabilityCaco2-0.6052
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.7582
Non-inhibitor0.9677
Renal Organic Cation TransporterNon-inhibitor0.8721
Distribution
Subcellular localizationMitochondria0.4056
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7128
CYP450 2D6 SubstrateNon-substrate0.7869
CYP450 3A4 SubstrateNon-substrate0.5735
CYP450 1A2 InhibitorNon-inhibitor0.7714
CYP450 2C9 InhibitorNon-inhibitor0.7723
CYP450 2D6 InhibitorNon-inhibitor0.8765
CYP450 2C19 InhibitorNon-inhibitor0.7548
CYP450 3A4 InhibitorNon-inhibitor0.8412
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8593
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9119
Non-inhibitor0.7870
AMES ToxicityNon AMES toxic0.7925
CarcinogensCarcinogens 0.6992
Fish ToxicityHigh FHMT0.9836
Tetrahymena Pyriformis ToxicityHigh TPT0.9382
Honey Bee ToxicityLow HBT0.5361
BiodegradationNot ready biodegradable0.9941
Acute Oral ToxicityIII0.6167
Carcinogenicity (Three-class)Non-required0.6670

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5470LogS
Caco-2 Permeability0.1864LogPapp, cm/s
Rat Acute Toxicity2.2697LD50, mol/kg
Fish Toxicity1.2810pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5233pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link