Dibenzyl Phthalate (Predicted)

Basic Info

FADB-China IDP1443
Molecular NameDibenzyl Phthalate
Basis for prediction BBP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7598
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8621
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESO=C(OCc1ccccc1)c1ccccc1C(=O)OCc1ccccc1
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+0.9668
Human Intestinal AbsorptionHIA+0.9422
Caco-2 PermeabilityCaco2+0.6926
P-glycoprotein SubstrateNon-substrate0.7106
P-glycoprotein InhibitorNon-inhibitor0.7262
Non-inhibitor0.7952
Renal Organic Cation TransporterNon-inhibitor0.7823
Distribution
Subcellular localizationMitochondria0.9397
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8154
CYP450 2D6 SubstrateNon-substrate0.9273
CYP450 3A4 SubstrateNon-substrate0.7541
CYP450 1A2 InhibitorInhibitor0.6492
CYP450 2C9 InhibitorInhibitor0.5518
CYP450 2D6 InhibitorNon-inhibitor0.9052
CYP450 2C19 InhibitorInhibitor0.6365
CYP450 3A4 InhibitorNon-inhibitor0.8965
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7176
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9571
Non-inhibitor0.9418
AMES ToxicityNon AMES toxic0.9555
CarcinogensNon-carcinogens0.6998
Fish ToxicityHigh FHMT0.9823
Tetrahymena Pyriformis ToxicityHigh TPT0.9881
Honey Bee ToxicityHigh HBT0.5819
BiodegradationReady biodegradable0.6668
Acute Oral ToxicityIII0.7068
Carcinogenicity (Three-class)Non-required0.6566

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8336LogS
Caco-2 Permeability0.9560LogPapp, cm/s
Rat Acute Toxicity1.7323LD50, mol/kg
Fish Toxicity-0.1076pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0426pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link