Amphetamine, hydroxy (Predicted)

Basic Info

FADB-China IDP2569
Molecular NameAmphetamine, hydroxy
Basis for prediction Amphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5882
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8080
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(N)Cc1ccc(O)cc1
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+0.6417
Human Intestinal AbsorptionHIA+0.9951
Caco-2 PermeabilityCaco2+0.6439
P-glycoprotein SubstrateNon-substrate0.6371
P-glycoprotein InhibitorNon-inhibitor0.9832
Non-inhibitor0.9835
Renal Organic Cation TransporterNon-inhibitor0.8341
Distribution
Subcellular localizationLysosome0.4894
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7889
CYP450 2D6 SubstrateSubstrate0.7148
CYP450 3A4 SubstrateNon-substrate0.7217
CYP450 1A2 InhibitorNon-inhibitor0.8164
CYP450 2C9 InhibitorNon-inhibitor0.9104
CYP450 2D6 InhibitorNon-inhibitor0.7163
CYP450 2C19 InhibitorNon-inhibitor0.7723
CYP450 3A4 InhibitorNon-inhibitor0.8767
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8507
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8884
Non-inhibitor0.9052
AMES ToxicityNon AMES toxic0.7290
CarcinogensNon-carcinogens0.7526
Fish ToxicityHigh FHMT0.6532
Tetrahymena Pyriformis ToxicityLow TPT0.5955
Honey Bee ToxicityHigh HBT0.5160
BiodegradationNot ready biodegradable0.8673
Acute Oral ToxicityII0.5359
Carcinogenicity (Three-class)Non-required0.6827

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0944LogS
Caco-2 Permeability0.7506LogPapp, cm/s
Rat Acute Toxicity2.8625LD50, mol/kg
Fish Toxicity2.1226pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0699pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link