Amphetamine (Predicted)

Basic Info

FADB-China IDP2483
Molecular NameAmphetamine
Basis for prediction Phentermine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6471
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8707
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(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+0.9565
Human Intestinal AbsorptionHIA+0.9972
Caco-2 PermeabilityCaco2+0.8395
P-glycoprotein SubstrateNon-substrate0.7379
P-glycoprotein InhibitorNon-inhibitor0.9519
Non-inhibitor0.9859
Renal Organic Cation TransporterNon-inhibitor0.8002
Distribution
Subcellular localizationLysosome0.9263
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8114
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateNon-substrate0.7950
CYP450 1A2 InhibitorNon-inhibitor0.5697
CYP450 2C9 InhibitorNon-inhibitor0.9313
CYP450 2D6 InhibitorInhibitor0.6570
CYP450 2C19 InhibitorNon-inhibitor0.8445
CYP450 3A4 InhibitorNon-inhibitor0.8709
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8732
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9452
Non-inhibitor0.9231
AMES ToxicityNon AMES toxic0.9300
CarcinogensNon-carcinogens0.6869
Fish ToxicityHigh FHMT0.7319
Tetrahymena Pyriformis ToxicityHigh TPT0.8396
Honey Bee ToxicityLow HBT0.5657
BiodegradationNot ready biodegradable0.6575
Acute Oral ToxicityI0.7687
Carcinogenicity (Three-class)Non-required0.7287

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3559LogS
Caco-2 Permeability1.4381LogPapp, cm/s
Rat Acute Toxicity3.2491LD50, mol/kg
Fish Toxicity1.5846pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0171pIGC50, ug/L

References

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