N-Propylbenzene (Predicted)

Basic Info

FADB-China IDP2571
Molecular NameN-Propylbenzene
Basis for prediction Amphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6562
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7722
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESCCCc1ccccc1
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+0.9735
Human Intestinal AbsorptionHIA+0.9974
Caco-2 PermeabilityCaco2+0.8968
P-glycoprotein SubstrateNon-substrate0.7089
P-glycoprotein InhibitorNon-inhibitor0.9283
Non-inhibitor0.9192
Renal Organic Cation TransporterNon-inhibitor0.8478
Distribution
Subcellular localizationLysosome0.3956
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7890
CYP450 2D6 SubstrateNon-substrate0.8186
CYP450 3A4 SubstrateNon-substrate0.7745
CYP450 1A2 InhibitorNon-inhibitor0.6016
CYP450 2C9 InhibitorNon-inhibitor0.9288
CYP450 2D6 InhibitorNon-inhibitor0.9183
CYP450 2C19 InhibitorNon-inhibitor0.8846
CYP450 3A4 InhibitorNon-inhibitor0.9643
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6365
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8284
Non-inhibitor0.9277
AMES ToxicityNon AMES toxic0.9910
CarcinogensNon-carcinogens0.5767
Fish ToxicityHigh FHMT0.8583
Tetrahymena Pyriformis ToxicityHigh TPT0.9986
Honey Bee ToxicityHigh HBT0.6911
BiodegradationReady biodegradable0.6480
Acute Oral ToxicityIII0.5186
Carcinogenicity (Three-class)Warning0.5328

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4324LogS
Caco-2 Permeability2.0802LogPapp, cm/s
Rat Acute Toxicity1.4368LD50, mol/kg
Fish Toxicity0.7507pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8915pIGC50, ug/L

References

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