17-Hydroxyprogesterone (Predicted)

Basic Info

FADB-China IDP2296
Molecular Name17-Hydroxyprogesterone
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8323
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8571
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
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+0.9762
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7733
P-glycoprotein SubstrateSubstrate0.7066
P-glycoprotein InhibitorInhibitor0.7716
Non-inhibitor0.7160
Renal Organic Cation TransporterNon-inhibitor0.7901
Distribution
Subcellular localizationMitochondria0.8483
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8251
CYP450 2D6 SubstrateNon-substrate0.9117
CYP450 3A4 SubstrateSubstrate0.7701
CYP450 1A2 InhibitorNon-inhibitor0.9425
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9506
CYP450 2C19 InhibitorNon-inhibitor0.6103
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9304
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9526
Non-inhibitor0.7342
AMES ToxicityNon AMES toxic0.9345
CarcinogensNon-carcinogens0.9474
Fish ToxicityHigh FHMT0.9924
Tetrahymena Pyriformis ToxicityHigh TPT0.9834
Honey Bee ToxicityHigh HBT0.8245
BiodegradationNot ready biodegradable0.9754
Acute Oral ToxicityIV0.5200
Carcinogenicity (Three-class)Non-required0.5040

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6473LogS
Caco-2 Permeability1.6315LogPapp, cm/s
Rat Acute Toxicity1.9310LD50, mol/kg
Fish Toxicity0.6474pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7853pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link