Gestonorone (Predicted)

Basic Info

FADB-China IDP2316
Molecular NameGestonorone
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5031
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8197
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
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+0.9692
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8223
P-glycoprotein SubstrateSubstrate0.7126
P-glycoprotein InhibitorInhibitor0.7243
Non-inhibitor0.8906
Renal Organic Cation TransporterNon-inhibitor0.7693
Distribution
Subcellular localizationMitochondria0.8710
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8337
CYP450 2D6 SubstrateNon-substrate0.9327
CYP450 3A4 SubstrateSubstrate0.7512
CYP450 1A2 InhibitorNon-inhibitor0.9533
CYP450 2C9 InhibitorNon-inhibitor0.9434
CYP450 2D6 InhibitorNon-inhibitor0.9412
CYP450 2C19 InhibitorNon-inhibitor0.7874
CYP450 3A4 InhibitorNon-inhibitor0.8711
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9270
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9562
Non-inhibitor0.7248
AMES ToxicityNon AMES toxic0.9182
CarcinogensNon-carcinogens0.9568
Fish ToxicityHigh FHMT0.9924
Tetrahymena Pyriformis ToxicityHigh TPT0.9452
Honey Bee ToxicityHigh HBT0.8027
BiodegradationNot ready biodegradable0.9596
Acute Oral ToxicityIV0.6859
Carcinogenicity (Three-class)Non-required0.4722

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2048LogS
Caco-2 Permeability1.5938LogPapp, cm/s
Rat Acute Toxicity1.6652LD50, mol/kg
Fish Toxicity0.7542pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6356pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link