ANDROSTA-1,4-DIENE-3,17-DIONE (Predicted)

Basic Info

FADB-China IDP2723
Molecular NameANDROSTA-1,4-DIENE-3,17-DIONE
Basis for prediction Methandienone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7273
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6907
Similarity (based on MCS)0.8696
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+0.9793
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8011
P-glycoprotein SubstrateSubstrate0.5526
P-glycoprotein InhibitorInhibitor0.8564
Non-inhibitor0.6615
Renal Organic Cation TransporterNon-inhibitor0.6632
Distribution
Subcellular localizationMitochondria0.6953
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8548
CYP450 2D6 SubstrateNon-substrate0.9131
CYP450 3A4 SubstrateSubstrate0.7193
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9387
CYP450 2D6 InhibitorNon-inhibitor0.9386
CYP450 2C19 InhibitorNon-inhibitor0.8138
CYP450 3A4 InhibitorNon-inhibitor0.8483
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8067
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7599
Non-inhibitor0.7469
AMES ToxicityNon AMES toxic0.9508
CarcinogensNon-carcinogens0.9313
Fish ToxicityHigh FHMT0.9773
Tetrahymena Pyriformis ToxicityHigh TPT0.8648
Honey Bee ToxicityHigh HBT0.8182
BiodegradationNot ready biodegradable0.9343
Acute Oral ToxicityIII0.7373
Carcinogenicity (Three-class)Warning0.4588

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7528LogS
Caco-2 Permeability1.7593LogPapp, cm/s
Rat Acute Toxicity1.5360LD50, mol/kg
Fish Toxicity0.2662pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5188pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link