Formestane (Predicted)

Basic Info

FADB-China IDP2737
Molecular NameFormestane
Basis for prediction Androstenedione
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7403
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7665
Similarity (based on MCS)0.9545
2D StructureNo image
SMILESCC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O
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+0.9628
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8149
P-glycoprotein SubstrateSubstrate0.6597
P-glycoprotein InhibitorInhibitor0.7113
Non-inhibitor0.8526
Renal Organic Cation TransporterNon-inhibitor0.7227
Distribution
Subcellular localizationMitochondria0.8842
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8331
CYP450 2D6 SubstrateNon-substrate0.9308
CYP450 3A4 SubstrateSubstrate0.7530
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9443
CYP450 2D6 InhibitorNon-inhibitor0.9410
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8500
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9027
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9479
Non-inhibitor0.7566
AMES ToxicityNon AMES toxic0.9311
CarcinogensNon-carcinogens0.9537
Fish ToxicityHigh FHMT0.9899
Tetrahymena Pyriformis ToxicityHigh TPT0.8811
Honey Bee ToxicityHigh HBT0.8111
BiodegradationNot ready biodegradable0.9630
Acute Oral ToxicityIV0.6428
Carcinogenicity (Three-class)Non-required0.4609

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0439LogS
Caco-2 Permeability1.5877LogPapp, cm/s
Rat Acute Toxicity1.6135LD50, mol/kg
Fish Toxicity0.5878pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6750pIGC50, ug/L

References

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