Dimetamfetamine (Predicted)

Basic Info

FADB-China IDP2552
Molecular NameDimetamfetamine
Basis for prediction Mephentermine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5897
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8613
Similarity (based on MCS)0.8462
2D StructureNo image
SMILESCC(Cc1ccccc1)N(C)C
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+0.9697
Human Intestinal AbsorptionHIA+0.9902
Caco-2 PermeabilityCaco2+0.8644
P-glycoprotein SubstrateNon-substrate0.6504
P-glycoprotein InhibitorNon-inhibitor0.9152
Non-inhibitor0.9773
Renal Organic Cation TransporterNon-inhibitor0.6237
Distribution
Subcellular localizationLysosome0.6182
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7629
CYP450 2D6 SubstrateSubstrate0.6203
CYP450 3A4 SubstrateNon-substrate0.5147
CYP450 1A2 InhibitorNon-inhibitor0.6871
CYP450 2C9 InhibitorNon-inhibitor0.9676
CYP450 2D6 InhibitorNon-inhibitor0.8150
CYP450 2C19 InhibitorNon-inhibitor0.9392
CYP450 3A4 InhibitorNon-inhibitor0.9689
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9567
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9292
Non-inhibitor0.8421
AMES ToxicityNon AMES toxic0.8994
CarcinogensNon-carcinogens0.5346
Fish ToxicityHigh FHMT0.9044
Tetrahymena Pyriformis ToxicityHigh TPT0.6226
Honey Bee ToxicityLow HBT0.5384
BiodegradationNot ready biodegradable0.9215
Acute Oral ToxicityII0.8110
Carcinogenicity (Three-class)Non-required0.6162

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8161LogS
Caco-2 Permeability1.8488LogPapp, cm/s
Rat Acute Toxicity2.9248LD50, mol/kg
Fish Toxicity0.8187pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7722pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link