Propoxate (Predicted)

Basic Info

FADB-China IDP2615
Molecular NamePropoxate
Basis for prediction Hypnodil V
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8413
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9229
Similarity (based on MCS)0.8947
2D StructureNo image
SMILESCCCOC(=O)c1cncn1C(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+0.9396
Human Intestinal AbsorptionHIA+0.9892
Caco-2 PermeabilityCaco2+0.5598
P-glycoprotein SubstrateNon-substrate0.7071
P-glycoprotein InhibitorNon-inhibitor0.7676
Non-inhibitor0.8297
Renal Organic Cation TransporterNon-inhibitor0.7677
Distribution
Subcellular localizationMitochondria0.7831
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7995
CYP450 2D6 SubstrateNon-substrate0.8865
CYP450 3A4 SubstrateNon-substrate0.7016
CYP450 1A2 InhibitorInhibitor0.8106
CYP450 2C9 InhibitorNon-inhibitor0.7320
CYP450 2D6 InhibitorNon-inhibitor0.8751
CYP450 2C19 InhibitorInhibitor0.6916
CYP450 3A4 InhibitorInhibitor0.6478
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8020
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9192
Non-inhibitor0.8645
AMES ToxicityNon AMES toxic0.8470
CarcinogensNon-carcinogens0.9197
Fish ToxicityHigh FHMT0.5706
Tetrahymena Pyriformis ToxicityHigh TPT0.9447
Honey Bee ToxicityLow HBT0.8176
BiodegradationReady biodegradable0.5000
Acute Oral ToxicityIII0.5009
Carcinogenicity (Three-class)Non-required0.5141

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2300LogS
Caco-2 Permeability1.2042LogPapp, cm/s
Rat Acute Toxicity2.6551LD50, mol/kg
Fish Toxicity1.2477pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5403pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link