Cryptoxanthin (Predicted)

Basic Info

FADB-China IDP2327
Molecular NameCryptoxanthin
Basis for prediction -
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8085
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8223
Similarity (based on MCS)0.8864
2D StructureNo image
SMILESCC(C=CC=C(C)C=CC1=C(C)CCCC1(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+0.9041
Human Intestinal AbsorptionHIA+0.9963
Caco-2 PermeabilityCaco2+0.8190
P-glycoprotein SubstrateSubstrate0.5597
P-glycoprotein InhibitorInhibitor0.5537
Non-inhibitor0.8536
Renal Organic Cation TransporterNon-inhibitor0.7905
Distribution
Subcellular localizationLysosome0.4716
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7803
CYP450 2D6 SubstrateNon-substrate0.8346
CYP450 3A4 SubstrateSubstrate0.7017
CYP450 1A2 InhibitorNon-inhibitor0.9102
CYP450 2C9 InhibitorNon-inhibitor0.8691
CYP450 2D6 InhibitorNon-inhibitor0.9378
CYP450 2C19 InhibitorNon-inhibitor0.8009
CYP450 3A4 InhibitorNon-inhibitor0.9080
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8202
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8593
Non-inhibitor0.8010
AMES ToxicityNon AMES toxic0.8442
CarcinogensNon-carcinogens0.8385
Fish ToxicityHigh FHMT0.9205
Tetrahymena Pyriformis ToxicityHigh TPT0.9284
Honey Bee ToxicityHigh HBT0.8424
BiodegradationNot ready biodegradable0.9027
Acute Oral ToxicityIII0.8214
Carcinogenicity (Three-class)Non-required0.6253

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3841LogS
Caco-2 Permeability1.7516LogPapp, cm/s
Rat Acute Toxicity2.3375LD50, mol/kg
Fish Toxicity0.6401pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8073pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug, OpenFoodTox
PubChem LinkURL Link