Monomethylpropion (Predicted)

Basic Info

FADB-China IDP2625
Molecular NameMonomethylpropion
Basis for prediction Methamphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5789
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7419
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCNC(C)C(=O)c1ccccc1
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+0.9347
Human Intestinal AbsorptionHIA+0.9961
Caco-2 PermeabilityCaco2+0.9305
P-glycoprotein SubstrateNon-substrate0.7930
P-glycoprotein InhibitorNon-inhibitor0.9430
Non-inhibitor0.9619
Renal Organic Cation TransporterNon-inhibitor0.8423
Distribution
Subcellular localizationLysosome0.4761
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7951
CYP450 2D6 SubstrateNon-substrate0.8547
CYP450 3A4 SubstrateNon-substrate0.6917
CYP450 1A2 InhibitorNon-inhibitor0.5865
CYP450 2C9 InhibitorNon-inhibitor0.9721
CYP450 2D6 InhibitorNon-inhibitor0.5159
CYP450 2C19 InhibitorNon-inhibitor0.7056
CYP450 3A4 InhibitorNon-inhibitor0.9541
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8273
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9374
Non-inhibitor0.9607
AMES ToxicityNon AMES toxic0.9580
CarcinogensNon-carcinogens0.7658
Fish ToxicityLow FHMT0.7468
Tetrahymena Pyriformis ToxicityHigh TPT0.9039
Honey Bee ToxicityHigh HBT0.5144
BiodegradationReady biodegradable0.5118
Acute Oral ToxicityIII0.8982
Carcinogenicity (Three-class)Non-required0.7665

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.2861LogS
Caco-2 Permeability1.9705LogPapp, cm/s
Rat Acute Toxicity2.2556LD50, mol/kg
Fish Toxicity2.5258pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0742pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link