Aloe-emodin (Predicted)

Basic Info

FADB-China IDP2688
Molecular NameAloe-emodin
Basis for prediction Rhein
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9442
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
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+0.7385
Human Intestinal AbsorptionHIA+0.9815
Caco-2 PermeabilityCaco2+0.5847
P-glycoprotein SubstrateNon-substrate0.5281
P-glycoprotein InhibitorNon-inhibitor0.9598
Non-inhibitor0.7404
Renal Organic Cation TransporterNon-inhibitor0.8091
Distribution
Subcellular localizationMitochondria0.8344
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7659
CYP450 2D6 SubstrateNon-substrate0.8818
CYP450 3A4 SubstrateNon-substrate0.6817
CYP450 1A2 InhibitorInhibitor0.7957
CYP450 2C9 InhibitorInhibitor0.6696
CYP450 2D6 InhibitorNon-inhibitor0.7660
CYP450 2C19 InhibitorNon-inhibitor0.5000
CYP450 3A4 InhibitorNon-inhibitor0.7395
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5708
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9365
Non-inhibitor0.8475
AMES ToxicityAMES toxic0.9108
CarcinogensNon-carcinogens0.8895
Fish ToxicityHigh FHMT0.9333
Tetrahymena Pyriformis ToxicityHigh TPT0.7073
Honey Bee ToxicityHigh HBT0.6772
BiodegradationNot ready biodegradable0.5468
Acute Oral ToxicityII0.4555
Carcinogenicity (Three-class)Non-required0.5990

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5294LogS
Caco-2 Permeability0.8489LogPapp, cm/s
Rat Acute Toxicity2.9280LD50, mol/kg
Fish Toxicity0.0046pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4780pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link