Boldenone (Predicted)

Basic Info

FADB-China IDP2720
Molecular NameBoldenone
Basis for prediction Methandienone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7403
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9486
Similarity (based on MCS)0.9545
2D StructureNo image
SMILESCC12C=CC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12
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+0.9730
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8984
P-glycoprotein SubstrateSubstrate0.6498
P-glycoprotein InhibitorInhibitor0.5489
Non-inhibitor0.8923
Renal Organic Cation TransporterNon-inhibitor0.7324
Distribution
Subcellular localizationMitochondria0.7307
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8167
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.7739
CYP450 1A2 InhibitorNon-inhibitor0.9005
CYP450 2C9 InhibitorNon-inhibitor0.9500
CYP450 2D6 InhibitorNon-inhibitor0.9452
CYP450 2C19 InhibitorNon-inhibitor0.6668
CYP450 3A4 InhibitorNon-inhibitor0.8812
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8683
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8938
Non-inhibitor0.7163
AMES ToxicityNon AMES toxic0.9382
CarcinogensNon-carcinogens0.9483
Fish ToxicityHigh FHMT0.9843
Tetrahymena Pyriformis ToxicityHigh TPT0.9455
Honey Bee ToxicityHigh HBT0.8401
BiodegradationNot ready biodegradable0.9174
Acute Oral ToxicityIII0.5718
Carcinogenicity (Three-class)Warning0.4896

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0828LogS
Caco-2 Permeability1.9335LogPapp, cm/s
Rat Acute Toxicity1.6259LD50, mol/kg
Fish Toxicity0.5970pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6246pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB,
PubChem LinkURL Link