Ethyl lauroyl arginate (Predicted)

Basic Info

FADB-China IDP0026
Molecular NameEthyl lauroyl arginate
Basis for prediction Ethyl lauroyl arginate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9894
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9643
2D StructureNo image
SMILESCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)OCC
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+0.8779
Human Intestinal AbsorptionHIA+0.9467
Caco-2 PermeabilityCaco2-0.6552
P-glycoprotein SubstrateSubstrate0.7011
P-glycoprotein InhibitorNon-inhibitor0.7257
Non-inhibitor0.8066
Renal Organic Cation TransporterNon-inhibitor0.8042
Distribution
Subcellular localizationMitochondria0.7560
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8608
CYP450 2D6 SubstrateNon-substrate0.7909
CYP450 3A4 SubstrateNon-substrate0.6769
CYP450 1A2 InhibitorNon-inhibitor0.6865
CYP450 2C9 InhibitorNon-inhibitor0.7970
CYP450 2D6 InhibitorNon-inhibitor0.8189
CYP450 2C19 InhibitorNon-inhibitor0.7015
CYP450 3A4 InhibitorNon-inhibitor0.8754
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8877
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9869
Non-inhibitor0.8832
AMES ToxicityNon AMES toxic0.7458
CarcinogensNon-carcinogens0.8336
Fish ToxicityLow FHMT0.5121
Tetrahymena Pyriformis ToxicityHigh TPT0.9421
Honey Bee ToxicityLow HBT0.7590
BiodegradationNot ready biodegradable0.5125
Acute Oral ToxicityIII0.6923
Carcinogenicity (Three-class)Non-required0.6122

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8596LogS
Caco-2 Permeability0.0699LogPapp, cm/s
Rat Acute Toxicity2.3524LD50, mol/kg
Fish Toxicity1.7136pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0234pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, OpenFoodTox
PubChem LinkURL Link