Safrole (Predicted)

Basic Info

FADB-China IDP2752
Molecular NameSafrole
Basis for prediction Methyleugenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4773
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8659
Similarity (based on MCS)0.5625
2D StructureNo image
SMILESC=CCc1ccc2c(c1)OCO2
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+0.9846
Human Intestinal AbsorptionHIA+0.9951
Caco-2 PermeabilityCaco2+0.6278
P-glycoprotein SubstrateNon-substrate0.7829
P-glycoprotein InhibitorNon-inhibitor0.7386
Non-inhibitor0.5800
Renal Organic Cation TransporterNon-inhibitor0.8177
Distribution
Subcellular localizationMitochondria0.4824
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8814
CYP450 2D6 SubstrateNon-substrate0.8577
CYP450 3A4 SubstrateNon-substrate0.7118
CYP450 1A2 InhibitorInhibitor0.8554
CYP450 2C9 InhibitorNon-inhibitor0.6333
CYP450 2D6 InhibitorInhibitor0.5435
CYP450 2C19 InhibitorInhibitor0.6493
CYP450 3A4 InhibitorNon-inhibitor0.6972
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7769
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9024
Non-inhibitor0.9577
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8641
Fish ToxicityHigh FHMT0.9255
Tetrahymena Pyriformis ToxicityHigh TPT0.9883
Honey Bee ToxicityHigh HBT0.7790
BiodegradationReady biodegradable0.6285
Acute Oral ToxicityIII0.8274
Carcinogenicity (Three-class)Warning0.5214

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5001LogS
Caco-2 Permeability1.5491LogPapp, cm/s
Rat Acute Toxicity1.9517LD50, mol/kg
Fish Toxicity0.9028pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6903pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link