2-Methoxy-4-propylphenol (Predicted)

Basic Info

FADB-China IDP2592
Molecular Name2-Methoxy-4-propylphenol
Basis for prediction Eugenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8688
Similarity (based on MCS)0.8462
2D StructureNo image
SMILESCCCc1ccc(O)c(OC)c1
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+0.9110
Human Intestinal AbsorptionHIA+0.9930
Caco-2 PermeabilityCaco2+0.8916
P-glycoprotein SubstrateNon-substrate0.6372
P-glycoprotein InhibitorNon-inhibitor0.8002
Non-inhibitor0.5835
Renal Organic Cation TransporterNon-inhibitor0.8629
Distribution
Subcellular localizationMitochondria0.8615
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8008
CYP450 2D6 SubstrateNon-substrate0.7060
CYP450 3A4 SubstrateNon-substrate0.5421
CYP450 1A2 InhibitorInhibitor0.6219
CYP450 2C9 InhibitorNon-inhibitor0.8581
CYP450 2D6 InhibitorNon-inhibitor0.7830
CYP450 2C19 InhibitorNon-inhibitor0.6054
CYP450 3A4 InhibitorNon-inhibitor0.9628
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7091
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8480
Non-inhibitor0.8214
AMES ToxicityNon AMES toxic0.8951
CarcinogensNon-carcinogens0.8196
Fish ToxicityHigh FHMT0.5832
Tetrahymena Pyriformis ToxicityHigh TPT0.8305
Honey Bee ToxicityHigh HBT0.7562
BiodegradationReady biodegradable0.6671
Acute Oral ToxicityIII0.8800
Carcinogenicity (Three-class)Non-required0.5492

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3791LogS
Caco-2 Permeability1.6815LogPapp, cm/s
Rat Acute Toxicity1.8372LD50, mol/kg
Fish Toxicity1.4590pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3680pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link