Flugestone (Predicted)

Basic Info

FADB-China IDP2321
Molecular NameFlugestone
Basis for prediction Fluoxymesterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8402
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9079
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C
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+0.9716
Human Intestinal AbsorptionHIA+0.9956
Caco-2 PermeabilityCaco2+0.8169
P-glycoprotein SubstrateSubstrate0.7834
P-glycoprotein InhibitorNon-inhibitor0.6791
Non-inhibitor0.8382
Renal Organic Cation TransporterNon-inhibitor0.8397
Distribution
Subcellular localizationMitochondria0.8504
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8762
CYP450 2D6 SubstrateNon-substrate0.9070
CYP450 3A4 SubstrateSubstrate0.7663
CYP450 1A2 InhibitorNon-inhibitor0.9149
CYP450 2C9 InhibitorNon-inhibitor0.8345
CYP450 2D6 InhibitorNon-inhibitor0.9232
CYP450 2C19 InhibitorNon-inhibitor0.9285
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9452
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9694
Non-inhibitor0.5956
AMES ToxicityNon AMES toxic0.9025
CarcinogensNon-carcinogens0.9404
Fish ToxicityHigh FHMT0.9975
Tetrahymena Pyriformis ToxicityHigh TPT0.9931
Honey Bee ToxicityHigh HBT0.7671
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5364
Carcinogenicity (Three-class)Non-required0.5892

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1625LogS
Caco-2 Permeability1.3777LogPapp, cm/s
Rat Acute Toxicity2.3393LD50, mol/kg
Fish Toxicity0.6364pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7933pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link