19-norandrostenedione (Predicted)

Basic Info

FADB-China IDP2735
Molecular Name19-norandrostenedione
Basis for prediction Androstenedione
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6267
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9663
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESCC12CCC3C4CCC(=O)C=C4CCC3C1CCC2=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+0.9723
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7785
P-glycoprotein SubstrateSubstrate0.5551
P-glycoprotein InhibitorInhibitor0.8097
Non-inhibitor0.6972
Renal Organic Cation TransporterNon-inhibitor0.6380
Distribution
Subcellular localizationMitochondria0.6666
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8270
CYP450 2D6 SubstrateNon-substrate0.9064
CYP450 3A4 SubstrateSubstrate0.6816
CYP450 1A2 InhibitorNon-inhibitor0.8259
CYP450 2C9 InhibitorNon-inhibitor0.9269
CYP450 2D6 InhibitorNon-inhibitor0.9400
CYP450 2C19 InhibitorNon-inhibitor0.7094
CYP450 3A4 InhibitorNon-inhibitor0.8652
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7931
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7011
Non-inhibitor0.7574
AMES ToxicityNon AMES toxic0.9189
CarcinogensNon-carcinogens0.9403
Fish ToxicityHigh FHMT0.9785
Tetrahymena Pyriformis ToxicityHigh TPT0.8582
Honey Bee ToxicityHigh HBT0.8056
BiodegradationNot ready biodegradable0.9401
Acute Oral ToxicityIII0.7174
Carcinogenicity (Three-class)Warning0.4429

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9848LogS
Caco-2 Permeability1.6801LogPapp, cm/s
Rat Acute Toxicity1.6104LD50, mol/kg
Fish Toxicity0.1511pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5570pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link