Monoisobutyl Phthalic Acid (Predicted)

Basic Info

FADB-China IDP1266
Molecular NameMonoisobutyl Phthalic Acid
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8830
Similarity (based on MCS)0.5714
2D StructureNo image
SMILESCC(C)COC(=O)c1ccccc1C(=O)O
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+0.9382
Human Intestinal AbsorptionHIA+0.9475
Caco-2 PermeabilityCaco2+0.6912
P-glycoprotein SubstrateNon-substrate0.6589
P-glycoprotein InhibitorNon-inhibitor0.9007
Non-inhibitor0.8734
Renal Organic Cation TransporterNon-inhibitor0.9077
Distribution
Subcellular localizationMitochondria0.9286
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7947
CYP450 2D6 SubstrateNon-substrate0.9051
CYP450 3A4 SubstrateNon-substrate0.6600
CYP450 1A2 InhibitorNon-inhibitor0.8307
CYP450 2C9 InhibitorNon-inhibitor0.7269
CYP450 2D6 InhibitorNon-inhibitor0.9208
CYP450 2C19 InhibitorNon-inhibitor0.9131
CYP450 3A4 InhibitorNon-inhibitor0.9378
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9156
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9858
Non-inhibitor0.9699
AMES ToxicityNon AMES toxic0.9398
CarcinogensNon-carcinogens0.6523
Fish ToxicityHigh FHMT0.9755
Tetrahymena Pyriformis ToxicityHigh TPT0.9808
Honey Bee ToxicityHigh HBT0.6040
BiodegradationReady biodegradable0.8383
Acute Oral ToxicityIV0.5774
Carcinogenicity (Three-class)Non-required0.7033

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4599LogS
Caco-2 Permeability1.0180LogPapp, cm/s
Rat Acute Toxicity1.6859LD50, mol/kg
Fish Toxicity0.6491pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9379pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link