Amphetamine, ethyl (Predicted)

Basic Info

FADB-China IDP2551
Molecular NameAmphetamine, ethyl
Basis for prediction Mephentermine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5750
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8603
Similarity (based on MCS)0.8462
2D StructureNo image
SMILESCCNC(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+0.9678
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7945
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.8251
Non-inhibitor0.9673
Renal Organic Cation TransporterNon-inhibitor0.6892
Distribution
Subcellular localizationLysosome0.9340
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8307
CYP450 2D6 SubstrateSubstrate0.8730
CYP450 3A4 SubstrateNon-substrate0.7312
CYP450 1A2 InhibitorInhibitor0.8615
CYP450 2C9 InhibitorNon-inhibitor0.9109
CYP450 2D6 InhibitorInhibitor0.8251
CYP450 2C19 InhibitorNon-inhibitor0.8377
CYP450 3A4 InhibitorNon-inhibitor0.8421
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8416
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9301
Non-inhibitor0.5389
AMES ToxicityNon AMES toxic0.9503
CarcinogensNon-carcinogens0.6644
Fish ToxicityHigh FHMT0.9148
Tetrahymena Pyriformis ToxicityHigh TPT0.9992
Honey Bee ToxicityLow HBT0.5904
BiodegradationNot ready biodegradable0.7209
Acute Oral ToxicityII0.8494
Carcinogenicity (Three-class)Non-required0.7417

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3952LogS
Caco-2 Permeability1.5303LogPapp, cm/s
Rat Acute Toxicity3.0279LD50, mol/kg
Fish Toxicity1.0701pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9281pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link