3-oxopregn-4-ene-21,17a-carbolactone (Predicted)

Basic Info

FADB-China IDP2710
Molecular Name3-oxopregn-4-ene-21,17a-carbolactone
Basis for prediction Spironolactone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7225
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7621
Similarity (based on MCS)0.8621
2D StructureNo image
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC21CCC(=O)O1
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+0.9554
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6666
P-glycoprotein SubstrateSubstrate0.6137
P-glycoprotein InhibitorInhibitor0.6469
Non-inhibitor0.5491
Renal Organic Cation TransporterNon-inhibitor0.7048
Distribution
Subcellular localizationMitochondria0.6944
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8272
CYP450 2D6 SubstrateNon-substrate0.9246
CYP450 3A4 SubstrateSubstrate0.6651
CYP450 1A2 InhibitorNon-inhibitor0.6330
CYP450 2C9 InhibitorNon-inhibitor0.9147
CYP450 2D6 InhibitorNon-inhibitor0.9326
CYP450 2C19 InhibitorNon-inhibitor0.7996
CYP450 3A4 InhibitorNon-inhibitor0.7639
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8654
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8797
Non-inhibitor0.8312
AMES ToxicityNon AMES toxic0.9692
CarcinogensNon-carcinogens0.9495
Fish ToxicityHigh FHMT0.9857
Tetrahymena Pyriformis ToxicityHigh TPT0.9012
Honey Bee ToxicityHigh HBT0.8454
BiodegradationNot ready biodegradable0.9382
Acute Oral ToxicityIII0.8062
Carcinogenicity (Three-class)Non-required0.5125

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6407LogS
Caco-2 Permeability1.2198LogPapp, cm/s
Rat Acute Toxicity1.8018LD50, mol/kg
Fish Toxicity0.2100pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6668pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link