Isobutylparaben (Predicted)

Basic Info

FADB-China IDP1208
Molecular NameIsobutylparaben
Basis for prediction Butyl p-hydroxybenzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7174
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9108
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESCC(C)COC(=O)c1ccc(O)cc1
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+0.8243
Human Intestinal AbsorptionHIA+0.9943
Caco-2 PermeabilityCaco2+0.8612
P-glycoprotein SubstrateNon-substrate0.6535
P-glycoprotein InhibitorNon-inhibitor0.9373
Non-inhibitor0.8989
Renal Organic Cation TransporterNon-inhibitor0.8673
Distribution
Subcellular localizationMitochondria0.9398
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7867
CYP450 2D6 SubstrateNon-substrate0.8779
CYP450 3A4 SubstrateNon-substrate0.5928
CYP450 1A2 InhibitorNon-inhibitor0.5681
CYP450 2C9 InhibitorNon-inhibitor0.9119
CYP450 2D6 InhibitorNon-inhibitor0.9248
CYP450 2C19 InhibitorNon-inhibitor0.9390
CYP450 3A4 InhibitorNon-inhibitor0.9669
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9215
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9699
Non-inhibitor0.9620
AMES ToxicityNon AMES toxic0.9085
CarcinogensNon-carcinogens0.7166
Fish ToxicityHigh FHMT0.9218
Tetrahymena Pyriformis ToxicityHigh TPT0.9303
Honey Bee ToxicityHigh HBT0.8304
BiodegradationReady biodegradable0.8135
Acute Oral ToxicityIII0.7427
Carcinogenicity (Three-class)Non-required0.6449

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2806LogS
Caco-2 Permeability1.2103LogPapp, cm/s
Rat Acute Toxicity1.8264LD50, mol/kg
Fish Toxicity0.6696pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0351pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link