Phendimetrazine (Predicted)

Basic Info

FADB-China IDP2545
Molecular NamePhendimetrazine
Basis for prediction Phenmetrazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6598
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8814
Similarity (based on MCS)0.9286
2D StructureNo image
SMILESCC1C(c2ccccc2)OCCN1C
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+0.9846
Human Intestinal AbsorptionHIA+0.9969
Caco-2 PermeabilityCaco2+0.7977
P-glycoprotein SubstrateSubstrate0.6041
P-glycoprotein InhibitorNon-inhibitor0.6769
Non-inhibitor0.9583
Renal Organic Cation TransporterInhibitor0.6430
Distribution
Subcellular localizationMitochondria0.4517
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8398
CYP450 2D6 SubstrateSubstrate0.6133
CYP450 3A4 SubstrateSubstrate0.6142
CYP450 1A2 InhibitorNon-inhibitor0.7819
CYP450 2C9 InhibitorNon-inhibitor0.9346
CYP450 2D6 InhibitorNon-inhibitor0.6649
CYP450 2C19 InhibitorNon-inhibitor0.6534
CYP450 3A4 InhibitorNon-inhibitor0.8458
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8231
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7016
Non-inhibitor0.7799
AMES ToxicityNon AMES toxic0.8256
CarcinogensNon-carcinogens0.9313
Fish ToxicityLow FHMT0.7948
Tetrahymena Pyriformis ToxicityLow TPT0.6544
Honey Bee ToxicityLow HBT0.8119
BiodegradationNot ready biodegradable0.9087
Acute Oral ToxicityIII0.4934
Carcinogenicity (Three-class)Non-required0.5560

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.9713LogS
Caco-2 Permeability1.5157LogPapp, cm/s
Rat Acute Toxicity2.6514LD50, mol/kg
Fish Toxicity1.8586pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1455pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link