Fluoxymesterone (Predicted)

Basic Info

FADB-China IDP2308
Molecular NameFluoxymesterone
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6332
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCC1(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+0.9633
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8586
P-glycoprotein SubstrateSubstrate0.7505
P-glycoprotein InhibitorNon-inhibitor0.7583
Non-inhibitor0.8700
Renal Organic Cation TransporterNon-inhibitor0.8136
Distribution
Subcellular localizationMitochondria0.7996
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8620
CYP450 2D6 SubstrateNon-substrate0.8773
CYP450 3A4 SubstrateSubstrate0.7669
CYP450 1A2 InhibitorNon-inhibitor0.9041
CYP450 2C9 InhibitorNon-inhibitor0.8159
CYP450 2D6 InhibitorNon-inhibitor0.9286
CYP450 2C19 InhibitorNon-inhibitor0.9170
CYP450 3A4 InhibitorNon-inhibitor0.8354
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8585
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9430
Non-inhibitor0.5784
AMES ToxicityNon AMES toxic0.8777
CarcinogensNon-carcinogens0.9242
Fish ToxicityHigh FHMT0.9945
Tetrahymena Pyriformis ToxicityHigh TPT0.9928
Honey Bee ToxicityHigh HBT0.8104
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6318
Carcinogenicity (Three-class)Non-required0.4958

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.4282LogS
Caco-2 Permeability1.7449LogPapp, cm/s
Rat Acute Toxicity2.7028LD50, mol/kg
Fish Toxicity0.5670pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7656pIGC50, ug/L

References

TitleData Sources
Source DrugBank, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link