Rhein (Predicted)

Basic Info

FADB-China IDP2702
Molecular NameRhein
Basis for prediction Emodin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5755
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8436
Similarity (based on MCS)0.8636
2D StructureNo image
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
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+0.7615
Human Intestinal AbsorptionHIA+0.9689
Caco-2 PermeabilityCaco2+0.6092
P-glycoprotein SubstrateNon-substrate0.5891
P-glycoprotein InhibitorNon-inhibitor0.9739
Non-inhibitor0.9691
Renal Organic Cation TransporterNon-inhibitor0.9030
Distribution
Subcellular localizationMitochondria0.8383
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7984
CYP450 2D6 SubstrateNon-substrate0.9231
CYP450 3A4 SubstrateNon-substrate0.7279
CYP450 1A2 InhibitorNon-inhibitor0.6497
CYP450 2C9 InhibitorInhibitor0.5000
CYP450 2D6 InhibitorNon-inhibitor0.8680
CYP450 2C19 InhibitorNon-inhibitor0.9233
CYP450 3A4 InhibitorNon-inhibitor0.9258
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9220
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9650
Non-inhibitor0.9412
AMES ToxicityNon AMES toxic0.5413
CarcinogensNon-carcinogens0.9049
Fish ToxicityHigh FHMT0.9728
Tetrahymena Pyriformis ToxicityHigh TPT0.7232
Honey Bee ToxicityHigh HBT0.7125
BiodegradationNot ready biodegradable0.5684
Acute Oral ToxicityII0.4905
Carcinogenicity (Three-class)Non-required0.5028

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2460LogS
Caco-2 Permeability0.5637LogPapp, cm/s
Rat Acute Toxicity2.7118LD50, mol/kg
Fish Toxicity0.0151pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6548pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link