Phthalic acid, diisobutyl ester (Predicted)

Basic Info

FADB-China IDP1237
Molecular NamePhthalic acid, diisobutyl ester
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6420
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8901
Similarity (based on MCS)0.7143
2D StructureNo image
SMILESCC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
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+0.9308
Human Intestinal AbsorptionHIA+0.9745
Caco-2 PermeabilityCaco2+0.7151
P-glycoprotein SubstrateNon-substrate0.6465
P-glycoprotein InhibitorNon-inhibitor0.7684
Non-inhibitor0.8162
Renal Organic Cation TransporterNon-inhibitor0.8914
Distribution
Subcellular localizationMitochondria0.8897
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8206
CYP450 2D6 SubstrateNon-substrate0.8820
CYP450 3A4 SubstrateNon-substrate0.6097
CYP450 1A2 InhibitorNon-inhibitor0.5666
CYP450 2C9 InhibitorNon-inhibitor0.6604
CYP450 2D6 InhibitorNon-inhibitor0.9218
CYP450 2C19 InhibitorNon-inhibitor0.7906
CYP450 3A4 InhibitorNon-inhibitor0.8983
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7003
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9738
Non-inhibitor0.9621
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.5391
Fish ToxicityHigh FHMT0.9862
Tetrahymena Pyriformis ToxicityHigh TPT0.9669
Honey Bee ToxicityHigh HBT0.6573
BiodegradationReady biodegradable0.6348
Acute Oral ToxicityIV0.7836
Carcinogenicity (Three-class)Non-required0.5420

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.5973LogS
Caco-2 Permeability1.2521LogPapp, cm/s
Rat Acute Toxicity1.2991LD50, mol/kg
Fish Toxicity0.3153pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0247pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link