Phthalic acid, mixed esters with butyl glycolate and butanol (Predicted)

Basic Info

FADB-China IDP1505
Molecular NamePhthalic acid, mixed esters with butyl glycolate and butanol
Basis for prediction DBEP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6966
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8505
Similarity (based on MCS)0.7241
2D StructureNo image
SMILESCCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC
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+0.9243
Human Intestinal AbsorptionHIA+0.9805
Caco-2 PermeabilityCaco2+0.6795
P-glycoprotein SubstrateSubstrate0.5167
P-glycoprotein InhibitorNon-inhibitor0.6460
Non-inhibitor0.8346
Renal Organic Cation TransporterNon-inhibitor0.8448
Distribution
Subcellular localizationMitochondria0.9009
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8635
CYP450 2D6 SubstrateNon-substrate0.8661
CYP450 3A4 SubstrateNon-substrate0.6144
CYP450 1A2 InhibitorNon-inhibitor0.5225
CYP450 2C9 InhibitorNon-inhibitor0.7177
CYP450 2D6 InhibitorNon-inhibitor0.8918
CYP450 2C19 InhibitorNon-inhibitor0.5393
CYP450 3A4 InhibitorNon-inhibitor0.8431
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6892
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9448
Non-inhibitor0.8024
AMES ToxicityNon AMES toxic0.8736
CarcinogensNon-carcinogens0.7948
Fish ToxicityHigh FHMT0.9948
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityHigh HBT0.5117
BiodegradationReady biodegradable0.7322
Acute Oral ToxicityIV0.7922
Carcinogenicity (Three-class)Warning0.5275

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.2294LogS
Caco-2 Permeability0.9978LogPapp, cm/s
Rat Acute Toxicity1.6057LD50, mol/kg
Fish Toxicity0.3636pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.5543pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link