Allylestrenol (Predicted)

Basic Info

FADB-China IDP2288
Molecular NameAllylestrenol
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4025
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8538
Similarity (based on MCS)0.8333
2D StructureNo image
SMILESC=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C
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+0.9817
Human Intestinal AbsorptionHIA+0.9966
Caco-2 PermeabilityCaco2+0.8469
P-glycoprotein SubstrateSubstrate0.6615
P-glycoprotein InhibitorInhibitor0.5781
Non-inhibitor0.7950
Renal Organic Cation TransporterNon-inhibitor0.6625
Distribution
Subcellular localizationLysosome0.5539
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8070
CYP450 2D6 SubstrateNon-substrate0.9046
CYP450 3A4 SubstrateSubstrate0.6941
CYP450 1A2 InhibitorNon-inhibitor0.8345
CYP450 2C9 InhibitorNon-inhibitor0.8006
CYP450 2D6 InhibitorNon-inhibitor0.9427
CYP450 2C19 InhibitorInhibitor0.5498
CYP450 3A4 InhibitorNon-inhibitor0.8408
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6449
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6669
Non-inhibitor0.7541
AMES ToxicityNon AMES toxic0.9360
CarcinogensNon-carcinogens0.9458
Fish ToxicityHigh FHMT0.9979
Tetrahymena Pyriformis ToxicityHigh TPT0.8302
Honey Bee ToxicityHigh HBT0.8397
BiodegradationNot ready biodegradable0.9828
Acute Oral ToxicityIII0.6184
Carcinogenicity (Three-class)Non-required0.5144

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.7186LogS
Caco-2 Permeability1.4702LogPapp, cm/s
Rat Acute Toxicity2.4200LD50, mol/kg
Fish Toxicity-0.3005pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9373pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxCast & Tox21 Chemicals
PubChem LinkURL Link