Methamphetamine (Predicted)

Basic Info

FADB-China IDP2548
Molecular NameMethamphetamine
Basis for prediction Mephentermine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6316
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8915
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCNC(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+0.9695
Human Intestinal AbsorptionHIA+0.9930
Caco-2 PermeabilityCaco2+0.8675
P-glycoprotein SubstrateNon-substrate0.6682
P-glycoprotein InhibitorNon-inhibitor0.9338
Non-inhibitor0.9816
Renal Organic Cation TransporterNon-inhibitor0.7360
Distribution
Subcellular localizationLysosome0.8644
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7898
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateNon-substrate0.7000
CYP450 1A2 InhibitorNon-inhibitor0.6771
CYP450 2C9 InhibitorNon-inhibitor0.9570
CYP450 2D6 InhibitorInhibitor0.8695
CYP450 2C19 InhibitorNon-inhibitor0.7754
CYP450 3A4 InhibitorNon-inhibitor0.9536
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9095
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9443
Non-inhibitor0.9118
AMES ToxicityNon AMES toxic0.9306
CarcinogensNon-carcinogens0.8161
Fish ToxicityHigh FHMT0.8914
Tetrahymena Pyriformis ToxicityHigh TPT0.9569
Honey Bee ToxicityLow HBT0.5191
BiodegradationNot ready biodegradable0.7508
Acute Oral ToxicityII0.7678
Carcinogenicity (Three-class)Non-required0.7799

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2176LogS
Caco-2 Permeability1.7532LogPapp, cm/s
Rat Acute Toxicity3.1862LD50, mol/kg
Fish Toxicity1.0832pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5067pIGC50, ug/L

References

TitleData Sources
Source DrugBank, , National Health Commission of the People's Republic of China, T3DB
PubChem LinkURL Link