Fludrocortisone (Predicted)

Basic Info

FADB-China IDP2320
Molecular NameFludrocortisone
Basis for prediction Fluoxymesterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8092
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8866
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESCC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F
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+0.9731
Human Intestinal AbsorptionHIA+0.9927
Caco-2 PermeabilityCaco2+0.8415
P-glycoprotein SubstrateSubstrate0.7911
P-glycoprotein InhibitorNon-inhibitor0.8385
Non-inhibitor0.9351
Renal Organic Cation TransporterNon-inhibitor0.7774
Distribution
Subcellular localizationMitochondria0.8371
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8799
CYP450 2D6 SubstrateNon-substrate0.9090
CYP450 3A4 SubstrateSubstrate0.7138
CYP450 1A2 InhibitorNon-inhibitor0.9306
CYP450 2C9 InhibitorNon-inhibitor0.9023
CYP450 2D6 InhibitorNon-inhibitor0.9201
CYP450 2C19 InhibitorNon-inhibitor0.9285
CYP450 3A4 InhibitorNon-inhibitor0.8772
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9030
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9591
Inhibitor0.5213
AMES ToxicityNon AMES toxic0.8895
CarcinogensNon-carcinogens0.9479
Fish ToxicityHigh FHMT0.9926
Tetrahymena Pyriformis ToxicityHigh TPT0.9955
Honey Bee ToxicityHigh HBT0.7542
BiodegradationNot ready biodegradable0.9964
Acute Oral ToxicityIII0.8133
Carcinogenicity (Three-class)Non-required0.7337

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4926LogS
Caco-2 Permeability1.0277LogPapp, cm/s
Rat Acute Toxicity2.1686LD50, mol/kg
Fish Toxicity0.8705pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9705pIGC50, ug/L

References

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