Phellopterin (Predicted)

Basic Info

FADB-China IDP1957
Molecular NamePhellopterin
Basis for prediction Isopimpinellin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8028
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9015
Similarity (based on MCS)0.8182
2D StructureNo image
SMILESCOc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12
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+0.6676
Human Intestinal AbsorptionHIA+0.9925
Caco-2 PermeabilityCaco2+0.5243
P-glycoprotein SubstrateSubstrate0.6639
P-glycoprotein InhibitorInhibitor0.9211
Inhibitor0.8784
Renal Organic Cation TransporterNon-inhibitor0.7371
Distribution
Subcellular localizationMitochondria0.7539
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8357
CYP450 2D6 SubstrateNon-substrate0.8773
CYP450 3A4 SubstrateSubstrate0.6245
CYP450 1A2 InhibitorInhibitor0.8169
CYP450 2C9 InhibitorInhibitor0.5477
CYP450 2D6 InhibitorInhibitor0.6410
CYP450 2C19 InhibitorInhibitor0.8984
CYP450 3A4 InhibitorInhibitor0.6951
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8888
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9485
Non-inhibitor0.9025
AMES ToxicityAMES toxic0.8624
CarcinogensNon-carcinogens0.9346
Fish ToxicityHigh FHMT0.9915
Tetrahymena Pyriformis ToxicityHigh TPT0.9962
Honey Bee ToxicityHigh HBT0.9020
BiodegradationNot ready biodegradable0.7874
Acute Oral ToxicityIII0.5497
Carcinogenicity (Three-class)Non-required0.5570

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1020LogS
Caco-2 Permeability1.0722LogPapp, cm/s
Rat Acute Toxicity3.0767LD50, mol/kg
Fish Toxicity-1.4359pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8895pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link