Clenproperol (Predicted)

Basic Info

FADB-China IDP1789
Molecular NameClenproperol
Basis for prediction Clenhexerol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6667
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9093
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESCC(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
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+0.8565
Human Intestinal AbsorptionHIA+0.9638
Caco-2 PermeabilityCaco2+0.5753
P-glycoprotein SubstrateNon-substrate0.5095
P-glycoprotein InhibitorNon-inhibitor0.9171
Non-inhibitor0.9769
Renal Organic Cation TransporterNon-inhibitor0.8879
Distribution
Subcellular localizationMitochondria0.5726
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8205
CYP450 2D6 SubstrateNon-substrate0.7034
CYP450 3A4 SubstrateNon-substrate0.6630
CYP450 1A2 InhibitorNon-inhibitor0.6131
CYP450 2C9 InhibitorNon-inhibitor0.9217
CYP450 2D6 InhibitorNon-inhibitor0.8652
CYP450 2C19 InhibitorNon-inhibitor0.8811
CYP450 3A4 InhibitorNon-inhibitor0.8514
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7271
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9414
Non-inhibitor0.8344
AMES ToxicityNon AMES toxic0.7250
CarcinogensNon-carcinogens0.5400
Fish ToxicityHigh FHMT0.9249
Tetrahymena Pyriformis ToxicityHigh TPT0.9917
Honey Bee ToxicityLow HBT0.8181
BiodegradationNot ready biodegradable0.9928
Acute Oral ToxicityIII0.7381
Carcinogenicity (Three-class)Non-required0.6601

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6158LogS
Caco-2 Permeability1.0711LogPapp, cm/s
Rat Acute Toxicity2.5396LD50, mol/kg
Fish Toxicity1.3715pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5857pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link