Isobutyrophenetidide (Predicted)

Basic Info

FADB-China IDP1071
Molecular NameIsobutyrophenetidide
Basis for prediction 2-Phenylphenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5800
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7500
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESOc1ccccc1-c1cccc(O)c1O
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-0.6415
Human Intestinal AbsorptionHIA+0.9949
Caco-2 PermeabilityCaco2+0.7597
P-glycoprotein SubstrateNon-substrate0.6466
P-glycoprotein InhibitorNon-inhibitor0.9179
Non-inhibitor0.9510
Renal Organic Cation TransporterNon-inhibitor0.9083
Distribution
Subcellular localizationMitochondria0.8836
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7869
CYP450 2D6 SubstrateNon-substrate0.9017
CYP450 3A4 SubstrateNon-substrate0.6952
CYP450 1A2 InhibitorNon-inhibitor0.5672
CYP450 2C9 InhibitorInhibitor0.7094
CYP450 2D6 InhibitorNon-inhibitor0.9518
CYP450 2C19 InhibitorNon-inhibitor0.6209
CYP450 3A4 InhibitorNon-inhibitor0.9245
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6466
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9726
Non-inhibitor0.7636
AMES ToxicityNon AMES toxic0.7577
CarcinogensNon-carcinogens0.8471
Fish ToxicityHigh FHMT0.9721
Tetrahymena Pyriformis ToxicityHigh TPT0.9885
Honey Bee ToxicityHigh HBT0.6254
BiodegradationNot ready biodegradable0.8679
Acute Oral ToxicityIII0.7001
Carcinogenicity (Three-class)Warning0.5331

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4911LogS
Caco-2 Permeability0.7316LogPapp, cm/s
Rat Acute Toxicity2.0595LD50, mol/kg
Fish Toxicity0.6734pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2593pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link