(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione (Predicted)

Basic Info

FADB-China IDP2323
Molecular Name(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione
Basis for prediction Fluoxymesterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5146
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6834
Similarity (based on MCS)0.8519
2D StructureNo image
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
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+0.9383
Human Intestinal AbsorptionHIA+0.9918
Caco-2 PermeabilityCaco2-0.5096
P-glycoprotein SubstrateSubstrate0.7861
P-glycoprotein InhibitorNon-inhibitor0.7847
Non-inhibitor0.8383
Renal Organic Cation TransporterNon-inhibitor0.7463
Distribution
Subcellular localizationMitochondria0.8362
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8496
CYP450 2D6 SubstrateNon-substrate0.9138
CYP450 3A4 SubstrateSubstrate0.7407
CYP450 1A2 InhibitorNon-inhibitor0.9406
CYP450 2C9 InhibitorNon-inhibitor0.9072
CYP450 2D6 InhibitorNon-inhibitor0.9418
CYP450 2C19 InhibitorNon-inhibitor0.9253
CYP450 3A4 InhibitorNon-inhibitor0.8902
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9095
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9500
Non-inhibitor0.5840
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9597
Fish ToxicityHigh FHMT0.9833
Tetrahymena Pyriformis ToxicityHigh TPT0.9848
Honey Bee ToxicityHigh HBT0.7998
BiodegradationNot ready biodegradable0.9250
Acute Oral ToxicityIII0.7997
Carcinogenicity (Three-class)Non-required0.7360

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0321LogS
Caco-2 Permeability0.8616LogPapp, cm/s
Rat Acute Toxicity1.8914LD50, mol/kg
Fish Toxicity1.0228pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9935pIGC50, ug/L

References

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