(S)-(+)-N-Ethylamphetamine hydrochloride (Predicted)

Basic Info

FADB-China IDP2555
Molecular Name(S)-(+)-N-Ethylamphetamine hydrochloride
Basis for prediction Mephentermine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5610
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8603
Similarity (based on MCS)0.7857
2D StructureNo image
SMILESCCNC(C)Cc1ccccc1.Cl
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+0.9473
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7222
P-glycoprotein SubstrateSubstrate0.5237
P-glycoprotein InhibitorNon-inhibitor0.8728
Non-inhibitor0.9296
Renal Organic Cation TransporterNon-inhibitor0.7132
Distribution
Subcellular localizationLysosome0.9169
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8117
CYP450 2D6 SubstrateSubstrate0.7648
CYP450 3A4 SubstrateNon-substrate0.6680
CYP450 1A2 InhibitorInhibitor0.8328
CYP450 2C9 InhibitorNon-inhibitor0.8465
CYP450 2D6 InhibitorInhibitor0.7479
CYP450 2C19 InhibitorNon-inhibitor0.7053
CYP450 3A4 InhibitorNon-inhibitor0.6973
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7860
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9381
Inhibitor0.5240
AMES ToxicityNon AMES toxic0.7803
CarcinogensCarcinogens 0.5166
Fish ToxicityHigh FHMT0.9380
Tetrahymena Pyriformis ToxicityHigh TPT0.9995
Honey Bee ToxicityLow HBT0.6555
BiodegradationNot ready biodegradable0.9266
Acute Oral ToxicityII0.7710
Carcinogenicity (Three-class)Non-required0.7415

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3995LogS
Caco-2 Permeability1.3814LogPapp, cm/s
Rat Acute Toxicity2.9943LD50, mol/kg
Fish Toxicity0.9406pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8967pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link