Phthalate (Predicted)

Basic Info

FADB-China IDP1962
Molecular NamePhthalate
Basis for prediction DMP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5783
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8075
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESO=C([O-])c1ccccc1C(=O)[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+0.9681
Human Intestinal AbsorptionHIA+0.8011
Caco-2 PermeabilityCaco2+0.7009
P-glycoprotein SubstrateNon-substrate0.8261
P-glycoprotein InhibitorNon-inhibitor0.9759
Non-inhibitor0.9944
Renal Organic Cation TransporterNon-inhibitor0.9328
Distribution
Subcellular localizationMitochondria0.8941
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8270
CYP450 2D6 SubstrateNon-substrate0.9316
CYP450 3A4 SubstrateNon-substrate0.8009
CYP450 1A2 InhibitorNon-inhibitor0.8135
CYP450 2C9 InhibitorNon-inhibitor0.9482
CYP450 2D6 InhibitorNon-inhibitor0.9170
CYP450 2C19 InhibitorNon-inhibitor0.9224
CYP450 3A4 InhibitorNon-inhibitor0.9769
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9590
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9689
Non-inhibitor0.9884
AMES ToxicityNon AMES toxic0.9676
CarcinogensNon-carcinogens0.7538
Fish ToxicityHigh FHMT0.9430
Tetrahymena Pyriformis ToxicityLow TPT0.5520
Honey Bee ToxicityHigh HBT0.5760
BiodegradationReady biodegradable0.9738
Acute Oral ToxicityIV0.6860
Carcinogenicity (Three-class)Non-required0.7570

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0304LogS
Caco-2 Permeability1.1036LogPapp, cm/s
Rat Acute Toxicity1.4602LD50, mol/kg
Fish Toxicity0.7919pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9772pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link