Iodophthalein (Predicted)

Basic Info

FADB-China IDP2684
Molecular NameIodophthalein
Basis for prediction Phenolphthalein
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5604
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8521
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESO=C1OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21
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+0.8428
Human Intestinal AbsorptionHIA+0.9743
Caco-2 PermeabilityCaco2+0.5110
P-glycoprotein SubstrateNon-substrate0.5494
P-glycoprotein InhibitorNon-inhibitor0.9457
Non-inhibitor0.8040
Renal Organic Cation TransporterNon-inhibitor0.9037
Distribution
Subcellular localizationMitochondria0.6982
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7659
CYP450 2D6 SubstrateNon-substrate0.8824
CYP450 3A4 SubstrateNon-substrate0.5939
CYP450 1A2 InhibitorNon-inhibitor0.8750
CYP450 2C9 InhibitorInhibitor0.5754
CYP450 2D6 InhibitorNon-inhibitor0.9151
CYP450 2C19 InhibitorNon-inhibitor0.8838
CYP450 3A4 InhibitorNon-inhibitor0.5962
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9849
Non-inhibitor0.8649
AMES ToxicityNon AMES toxic0.9257
CarcinogensNon-carcinogens0.8962
Fish ToxicityHigh FHMT0.9944
Tetrahymena Pyriformis ToxicityHigh TPT0.9821
Honey Bee ToxicityHigh HBT0.7203
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7745
Carcinogenicity (Three-class)Danger0.3661

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.4481LogS
Caco-2 Permeability0.7432LogPapp, cm/s
Rat Acute Toxicity2.4995LD50, mol/kg
Fish Toxicity-0.3727pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4714pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link