Metamfepramone (Predicted)

Basic Info

FADB-China IDP2480
Molecular NameMetamfepramone
Basis for prediction Amfepramone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7640
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8894
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESCC(C(=O)c1ccccc1)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+0.9382
Human Intestinal AbsorptionHIA+0.9957
Caco-2 PermeabilityCaco2+0.8663
P-glycoprotein SubstrateNon-substrate0.7386
P-glycoprotein InhibitorNon-inhibitor0.8908
Non-inhibitor0.9585
Renal Organic Cation TransporterNon-inhibitor0.8022
Distribution
Subcellular localizationMitochondria0.6249
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7689
CYP450 2D6 SubstrateNon-substrate0.7874
CYP450 3A4 SubstrateNon-substrate0.5135
CYP450 1A2 InhibitorNon-inhibitor0.5364
CYP450 2C9 InhibitorNon-inhibitor0.9765
CYP450 2D6 InhibitorNon-inhibitor0.8687
CYP450 2C19 InhibitorNon-inhibitor0.8691
CYP450 3A4 InhibitorNon-inhibitor0.9433
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8113
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9313
Non-inhibitor0.8935
AMES ToxicityNon AMES toxic0.9220
CarcinogensNon-carcinogens0.5233
Fish ToxicityLow FHMT0.6442
Tetrahymena Pyriformis ToxicityLow TPT0.7999
Honey Bee ToxicityLow HBT0.5170
BiodegradationNot ready biodegradable0.8176
Acute Oral ToxicityII0.5394
Carcinogenicity (Three-class)Non-required0.6199

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3178LogS
Caco-2 Permeability1.9271LogPapp, cm/s
Rat Acute Toxicity2.5925LD50, mol/kg
Fish Toxicity1.8720pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2112pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link