Isopropylbenzene (Predicted)

Basic Info

FADB-China IDP2621
Molecular NameIsopropylbenzene
Basis for prediction Β-methylphenethylamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7213
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7439
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESCC(C)c1ccccc1
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+0.9705
Human Intestinal AbsorptionHIA+0.9963
Caco-2 PermeabilityCaco2+0.8881
P-glycoprotein SubstrateNon-substrate0.7569
P-glycoprotein InhibitorNon-inhibitor0.9702
Non-inhibitor0.9908
Renal Organic Cation TransporterNon-inhibitor0.8784
Distribution
Subcellular localizationLysosome0.5623
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8070
CYP450 2D6 SubstrateNon-substrate0.8656
CYP450 3A4 SubstrateNon-substrate0.7211
CYP450 1A2 InhibitorNon-inhibitor0.7806
CYP450 2C9 InhibitorNon-inhibitor0.9321
CYP450 2D6 InhibitorNon-inhibitor0.9374
CYP450 2C19 InhibitorNon-inhibitor0.9627
CYP450 3A4 InhibitorNon-inhibitor0.9675
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8545
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9606
Non-inhibitor0.9521
AMES ToxicityNon AMES toxic0.9862
CarcinogensCarcinogens 0.5000
Fish ToxicityHigh FHMT0.8755
Tetrahymena Pyriformis ToxicityHigh TPT0.9807
Honey Bee ToxicityHigh HBT0.7501
BiodegradationNot ready biodegradable0.5249
Acute Oral ToxicityIII0.7768
Carcinogenicity (Three-class)Warning0.5044

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1309LogS
Caco-2 Permeability2.0110LogPapp, cm/s
Rat Acute Toxicity1.5818LD50, mol/kg
Fish Toxicity0.9257pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7029pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals, IARC Carcinogens Group 2B, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals
PubChem LinkURL Link