Formebolone (Predicted)

Basic Info

FADB-China IDP2722
Molecular NameFormebolone
Basis for prediction Methandienone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5644
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8138
Similarity (based on MCS)0.8800
2D StructureNo image
SMILESCC12C=C(C=O)C(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(C)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+0.9575
Human Intestinal AbsorptionHIA+0.9964
Caco-2 PermeabilityCaco2+0.6357
P-glycoprotein SubstrateSubstrate0.7668
P-glycoprotein InhibitorNon-inhibitor0.7709
Non-inhibitor0.7930
Renal Organic Cation TransporterNon-inhibitor0.8094
Distribution
Subcellular localizationMitochondria0.8112
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8477
CYP450 2D6 SubstrateNon-substrate0.9066
CYP450 3A4 SubstrateSubstrate0.7647
CYP450 1A2 InhibitorNon-inhibitor0.8748
CYP450 2C9 InhibitorNon-inhibitor0.8936
CYP450 2D6 InhibitorNon-inhibitor0.9646
CYP450 2C19 InhibitorNon-inhibitor0.9333
CYP450 3A4 InhibitorNon-inhibitor0.8312
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9428
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9250
Non-inhibitor0.8035
AMES ToxicityNon AMES toxic0.9233
CarcinogensNon-carcinogens0.9452
Fish ToxicityHigh FHMT0.9956
Tetrahymena Pyriformis ToxicityHigh TPT0.9857
Honey Bee ToxicityHigh HBT0.8247
BiodegradationNot ready biodegradable0.9741
Acute Oral ToxicityI0.5074
Carcinogenicity (Three-class)Non-required0.5235

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5688LogS
Caco-2 Permeability1.3562LogPapp, cm/s
Rat Acute Toxicity3.2193LD50, mol/kg
Fish Toxicity0.5819pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8416pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link