Bis(2-Butoxyethyl) Phthalate (Predicted)

Basic Info

FADB-China IDP1321
Molecular NameBis(2-Butoxyethyl) Phthalate
Basis for prediction DEP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5946
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8817
Similarity (based on MCS)0.6154
2D StructureNo image
SMILESCCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
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+0.9441
Human Intestinal AbsorptionHIA+0.9896
Caco-2 PermeabilityCaco2+0.6578
P-glycoprotein SubstrateSubstrate0.6031
P-glycoprotein InhibitorNon-inhibitor0.5711
Non-inhibitor0.8629
Renal Organic Cation TransporterNon-inhibitor0.8357
Distribution
Subcellular localizationMitochondria0.8677
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8633
CYP450 2D6 SubstrateNon-substrate0.8538
CYP450 3A4 SubstrateNon-substrate0.5984
CYP450 1A2 InhibitorNon-inhibitor0.5930
CYP450 2C9 InhibitorNon-inhibitor0.7722
CYP450 2D6 InhibitorNon-inhibitor0.8852
CYP450 2C19 InhibitorNon-inhibitor0.6179
CYP450 3A4 InhibitorNon-inhibitor0.8664
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8100
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9107
Non-inhibitor0.7564
AMES ToxicityNon AMES toxic0.7902
CarcinogensNon-carcinogens0.8036
Fish ToxicityHigh FHMT0.9921
Tetrahymena Pyriformis ToxicityHigh TPT0.9996
Honey Bee ToxicityLow HBT0.5270
BiodegradationReady biodegradable0.8296
Acute Oral ToxicityIV0.6396
Carcinogenicity (Three-class)Warning0.5129

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.7128LogS
Caco-2 Permeability1.0505LogPapp, cm/s
Rat Acute Toxicity1.6726LD50, mol/kg
Fish Toxicity0.5546pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2422pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link