Phenpromethamine (Predicted)

Basic Info

FADB-China IDP2620
Molecular NamePhenpromethamine
Basis for prediction Β-methylphenethylamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7429
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8957
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCNCC(C)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+0.9712
Human Intestinal AbsorptionHIA+0.9961
Caco-2 PermeabilityCaco2+0.8401
P-glycoprotein SubstrateNon-substrate0.6730
P-glycoprotein InhibitorNon-inhibitor0.9611
Non-inhibitor0.9095
Renal Organic Cation TransporterNon-inhibitor0.6646
Distribution
Subcellular localizationLysosome0.8441
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8363
CYP450 2D6 SubstrateNon-substrate0.5676
CYP450 3A4 SubstrateNon-substrate0.7217
CYP450 1A2 InhibitorNon-inhibitor0.5069
CYP450 2C9 InhibitorNon-inhibitor0.9065
CYP450 2D6 InhibitorNon-inhibitor0.6373
CYP450 2C19 InhibitorNon-inhibitor0.8714
CYP450 3A4 InhibitorNon-inhibitor0.8751
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8757
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7631
Non-inhibitor0.8353
AMES ToxicityNon AMES toxic0.8814
CarcinogensNon-carcinogens0.6629
Fish ToxicityLow FHMT0.5369
Tetrahymena Pyriformis ToxicityHigh TPT0.9798
Honey Bee ToxicityLow HBT0.5000
BiodegradationReady biodegradable0.6969
Acute Oral ToxicityII0.6343
Carcinogenicity (Three-class)Non-required0.7102

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3228LogS
Caco-2 Permeability1.8746LogPapp, cm/s
Rat Acute Toxicity2.5748LD50, mol/kg
Fish Toxicity1.8257pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1567pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link