Monobutylphthalate (Predicted)

Basic Info

FADB-China IDP1261
Molecular NameMonobutylphthalate
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5067
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8936
Similarity (based on MCS)0.5714
2D StructureNo image
SMILESCCCCOC(=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+0.9196
Human Intestinal AbsorptionHIA+0.9636
Caco-2 PermeabilityCaco2+0.6861
P-glycoprotein SubstrateNon-substrate0.5683
P-glycoprotein InhibitorNon-inhibitor0.8800
Non-inhibitor0.9661
Renal Organic Cation TransporterNon-inhibitor0.8722
Distribution
Subcellular localizationMitochondria0.9097
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7725
CYP450 2D6 SubstrateNon-substrate0.8998
CYP450 3A4 SubstrateNon-substrate0.6812
CYP450 1A2 InhibitorNon-inhibitor0.5534
CYP450 2C9 InhibitorNon-inhibitor0.7757
CYP450 2D6 InhibitorNon-inhibitor0.9118
CYP450 2C19 InhibitorNon-inhibitor0.6651
CYP450 3A4 InhibitorNon-inhibitor0.9431
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9166
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9533
Non-inhibitor0.9362
AMES ToxicityNon AMES toxic0.9387
CarcinogensNon-carcinogens0.8129
Fish ToxicityHigh FHMT0.9465
Tetrahymena Pyriformis ToxicityHigh TPT0.9980
Honey Bee ToxicityHigh HBT0.5271
BiodegradationReady biodegradable0.9402
Acute Oral ToxicityIII0.9119
Carcinogenicity (Three-class)Non-required0.5829

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9855LogS
Caco-2 Permeability0.9925LogPapp, cm/s
Rat Acute Toxicity1.9197LD50, mol/kg
Fish Toxicity0.7022pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4133pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link