Zeaxanthin (Predicted)

Basic Info

FADB-China IDP2328
Molecular NameZeaxanthin
Basis for prediction -
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8310
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8223
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C
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+0.6588
Human Intestinal AbsorptionHIA+0.9972
Caco-2 PermeabilityCaco2+0.7904
P-glycoprotein SubstrateSubstrate0.5199
P-glycoprotein InhibitorInhibitor0.5819
Non-inhibitor0.8202
Renal Organic Cation TransporterNon-inhibitor0.8760
Distribution
Subcellular localizationMitochondria0.6198
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8299
CYP450 2D6 SubstrateNon-substrate0.8408
CYP450 3A4 SubstrateSubstrate0.6607
CYP450 1A2 InhibitorNon-inhibitor0.9079
CYP450 2C9 InhibitorNon-inhibitor0.7723
CYP450 2D6 InhibitorNon-inhibitor0.9368
CYP450 2C19 InhibitorInhibitor0.5225
CYP450 3A4 InhibitorNon-inhibitor0.8808
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6267
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9273
Non-inhibitor0.8259
AMES ToxicityNon AMES toxic0.8391
CarcinogensNon-carcinogens0.7489
Fish ToxicityHigh FHMT0.7396
Tetrahymena Pyriformis ToxicityHigh TPT0.9471
Honey Bee ToxicityHigh HBT0.8389
BiodegradationNot ready biodegradable0.9655
Acute Oral ToxicityIII0.7696
Carcinogenicity (Three-class)Non-required0.5753

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2123LogS
Caco-2 Permeability1.5930LogPapp, cm/s
Rat Acute Toxicity2.5006LD50, mol/kg
Fish Toxicity1.5740pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8805pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link