Amphetasul (Predicted)

Basic Info

FADB-China IDP2558
Molecular NameAmphetasul
Basis for prediction Amphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6055
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9266
Similarity (based on MCS)0.4000
2D StructureNo image
SMILESCC(N)Cc1ccccc1.CC(N)Cc1ccccc1.O=S(=O)(O)O
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+0.8676
Human Intestinal AbsorptionHIA+0.7155
Caco-2 PermeabilityCaco2-0.6076
P-glycoprotein SubstrateNon-substrate0.6461
P-glycoprotein InhibitorNon-inhibitor0.8825
Non-inhibitor0.9859
Renal Organic Cation TransporterNon-inhibitor0.8965
Distribution
Subcellular localizationLysosome0.4076
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7856
CYP450 2D6 SubstrateNon-substrate0.7728
CYP450 3A4 SubstrateNon-substrate0.6781
CYP450 1A2 InhibitorNon-inhibitor0.8343
CYP450 2C9 InhibitorNon-inhibitor0.8468
CYP450 2D6 InhibitorNon-inhibitor0.9018
CYP450 2C19 InhibitorNon-inhibitor0.8535
CYP450 3A4 InhibitorNon-inhibitor0.9203
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9441
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9241
Non-inhibitor0.8104
AMES ToxicityNon AMES toxic0.8710
CarcinogensCarcinogens 0.7716
Fish ToxicityHigh FHMT0.9080
Tetrahymena Pyriformis ToxicityHigh TPT0.8752
Honey Bee ToxicityLow HBT0.6070
BiodegradationNot ready biodegradable0.9757
Acute Oral ToxicityIII0.6173
Carcinogenicity (Three-class)Non-required0.6527

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0957LogS
Caco-2 Permeability-0.1485LogPapp, cm/s
Rat Acute Toxicity1.9461LD50, mol/kg
Fish Toxicity1.5138pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3749pIGC50, ug/L

References

TitleData Sources
Source ToxinDB
PubChem LinkURL Link