Alizarin (Predicted)

Basic Info

FADB-China IDP2696
Molecular NameAlizarin
Basis for prediction Emodin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4091
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8611
Similarity (based on MCS)0.8095
2D StructureNo image
SMILESO=C1c2ccccc2C(=O)c2c1ccc(O)c2O
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-0.5200
Human Intestinal AbsorptionHIA+0.9759
Caco-2 PermeabilityCaco2-0.6209
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.9289
Non-inhibitor0.9555
Renal Organic Cation TransporterNon-inhibitor0.9187
Distribution
Subcellular localizationMitochondria0.7846
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8186
CYP450 2D6 SubstrateNon-substrate0.9120
CYP450 3A4 SubstrateNon-substrate0.6719
CYP450 1A2 InhibitorInhibitor0.8636
CYP450 2C9 InhibitorInhibitor0.6130
CYP450 2D6 InhibitorNon-inhibitor0.8724
CYP450 2C19 InhibitorNon-inhibitor0.8994
CYP450 3A4 InhibitorNon-inhibitor0.9015
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8609
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9663
Non-inhibitor0.8604
AMES ToxicityAMES toxic0.9370
CarcinogensNon-carcinogens0.9198
Fish ToxicityHigh FHMT0.9921
Tetrahymena Pyriformis ToxicityHigh TPT0.9946
Honey Bee ToxicityHigh HBT0.6405
BiodegradationNot ready biodegradable0.8233
Acute Oral ToxicityIII0.5724
Carcinogenicity (Three-class)Warning0.5731

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8428LogS
Caco-2 Permeability0.3156LogPapp, cm/s
Rat Acute Toxicity2.5292LD50, mol/kg
Fish Toxicity-0.4325pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7044pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, ToxinDB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link