20alpha-Dihydroprogesterone (Predicted)

Basic Info

FADB-China IDP2304
Molecular Name20alpha-Dihydroprogesterone
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7296
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8874
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCC(O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
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+0.9727
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8654
P-glycoprotein SubstrateSubstrate0.5901
P-glycoprotein InhibitorInhibitor0.5668
Non-inhibitor0.6612
Renal Organic Cation TransporterNon-inhibitor0.7086
Distribution
Subcellular localizationMitochondria0.7226
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8066
CYP450 2D6 SubstrateNon-substrate0.8711
CYP450 3A4 SubstrateSubstrate0.7939
CYP450 1A2 InhibitorNon-inhibitor0.7489
CYP450 2C9 InhibitorNon-inhibitor0.8774
CYP450 2D6 InhibitorNon-inhibitor0.9540
CYP450 2C19 InhibitorNon-inhibitor0.6545
CYP450 3A4 InhibitorNon-inhibitor0.8094
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8393
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8667
Non-inhibitor0.7555
AMES ToxicityNon AMES toxic0.9567
CarcinogensNon-carcinogens0.9316
Fish ToxicityHigh FHMT0.9792
Tetrahymena Pyriformis ToxicityHigh TPT0.9690
Honey Bee ToxicityHigh HBT0.8651
BiodegradationNot ready biodegradable0.9529
Acute Oral ToxicityIII0.7929
Carcinogenicity (Three-class)Warning0.4754

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.3488LogS
Caco-2 Permeability1.9428LogPapp, cm/s
Rat Acute Toxicity1.8540LD50, mol/kg
Fish Toxicity0.2896pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8873pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link