Astaxanthin (Predicted)

Basic Info

FADB-China IDP2325
Molecular NameAstaxanthin
Basis for prediction -
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7103
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6673
Similarity (based on MCS)0.8696
2D StructureNo image
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(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+0.5000
Human Intestinal AbsorptionHIA+0.9860
Caco-2 PermeabilityCaco2+0.6931
P-glycoprotein SubstrateSubstrate0.6548
P-glycoprotein InhibitorInhibitor0.7442
Non-inhibitor0.7372
Renal Organic Cation TransporterNon-inhibitor0.9135
Distribution
Subcellular localizationMitochondria0.7988
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8320
CYP450 2D6 SubstrateNon-substrate0.8869
CYP450 3A4 SubstrateSubstrate0.6811
CYP450 1A2 InhibitorNon-inhibitor0.9253
CYP450 2C9 InhibitorNon-inhibitor0.8936
CYP450 2D6 InhibitorNon-inhibitor0.9140
CYP450 2C19 InhibitorNon-inhibitor0.8316
CYP450 3A4 InhibitorNon-inhibitor0.8345
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8676
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9894
Non-inhibitor0.8737
AMES ToxicityNon AMES toxic0.8689
CarcinogensNon-carcinogens0.8257
Fish ToxicityHigh FHMT0.8784
Tetrahymena Pyriformis ToxicityHigh TPT0.9534
Honey Bee ToxicityHigh HBT0.7703
BiodegradationNot ready biodegradable0.9544
Acute Oral ToxicityIII0.6658
Carcinogenicity (Three-class)Non-required0.5877

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6204LogS
Caco-2 Permeability1.1769LogPapp, cm/s
Rat Acute Toxicity2.3910LD50, mol/kg
Fish Toxicity1.3416pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7455pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link