Fenspiride hydrochloride (Predicted)

Basic Info

FADB-China IDP0058
Molecular NameFenspiride hydrochloride
Basis for prediction Fenspiride
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9855
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9500
2D StructureNo image
SMILESCl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
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+0.9412
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5534
P-glycoprotein SubstrateSubstrate0.5859
P-glycoprotein InhibitorInhibitor0.6067
Inhibitor0.5066
Renal Organic Cation TransporterNon-inhibitor0.5153
Distribution
Subcellular localizationLysosome0.6334
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7727
CYP450 2D6 SubstrateNon-substrate0.7101
CYP450 3A4 SubstrateSubstrate0.6120
CYP450 1A2 InhibitorNon-inhibitor0.8077
CYP450 2C9 InhibitorNon-inhibitor0.8990
CYP450 2D6 InhibitorNon-inhibitor0.6821
CYP450 2C19 InhibitorNon-inhibitor0.7878
CYP450 3A4 InhibitorNon-inhibitor0.7027
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7828
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5238
Inhibitor0.5413
AMES ToxicityNon AMES toxic0.5834
CarcinogensNon-carcinogens0.9194
Fish ToxicityHigh FHMT0.6310
Tetrahymena Pyriformis ToxicityHigh TPT0.9044
Honey Bee ToxicityLow HBT0.7394
BiodegradationNot ready biodegradable0.9908
Acute Oral ToxicityIII0.7352
Carcinogenicity (Three-class)Non-required0.5181

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4595LogS
Caco-2 Permeability0.8600LogPapp, cm/s
Rat Acute Toxicity2.5746LD50, mol/kg
Fish Toxicity1.4406pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3412pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link