Isobutylbenzene (Predicted)

Basic Info

FADB-China IDP2487
Molecular NameIsobutylbenzene
Basis for prediction Phentermine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6471
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7241
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(C)Cc1ccccc1
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+0.9817
Human Intestinal AbsorptionHIA+0.9960
Caco-2 PermeabilityCaco2+0.8841
P-glycoprotein SubstrateNon-substrate0.7352
P-glycoprotein InhibitorNon-inhibitor0.9549
Non-inhibitor0.9522
Renal Organic Cation TransporterNon-inhibitor0.8726
Distribution
Subcellular localizationLysosome0.5047
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8047
CYP450 2D6 SubstrateNon-substrate0.7902
CYP450 3A4 SubstrateNon-substrate0.7183
CYP450 1A2 InhibitorNon-inhibitor0.7640
CYP450 2C9 InhibitorNon-inhibitor0.9240
CYP450 2D6 InhibitorNon-inhibitor0.8657
CYP450 2C19 InhibitorNon-inhibitor0.9423
CYP450 3A4 InhibitorNon-inhibitor0.9474
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8105
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9415
Non-inhibitor0.9360
AMES ToxicityNon AMES toxic0.9903
CarcinogensCarcinogens 0.5154
Fish ToxicityHigh FHMT0.9525
Tetrahymena Pyriformis ToxicityHigh TPT0.9947
Honey Bee ToxicityHigh HBT0.7348
BiodegradationNot ready biodegradable0.5309
Acute Oral ToxicityIII0.7374
Carcinogenicity (Three-class)Warning0.5079

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1616LogS
Caco-2 Permeability1.9669LogPapp, cm/s
Rat Acute Toxicity1.5030LD50, mol/kg
Fish Toxicity0.0978pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0021pIGC50, ug/L

References

TitleData Sources
Source DrugBank, HPV EPA Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link