Pregnenolone (Predicted)

Basic Info

FADB-China IDP2741
Molecular NamePregnenolone
Basis for prediction Dehydroepiandrosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7261
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9218
Similarity (based on MCS)0.8333
2D StructureNo image
SMILESCC(=O)C1CCC2C3CC=C4CC(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+0.9671
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8568
P-glycoprotein SubstrateSubstrate0.6106
P-glycoprotein InhibitorInhibitor0.6721
Non-inhibitor0.7531
Renal Organic Cation TransporterNon-inhibitor0.7825
Distribution
Subcellular localizationMitochondria0.6747
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8333
CYP450 2D6 SubstrateNon-substrate0.8417
CYP450 3A4 SubstrateSubstrate0.7594
CYP450 1A2 InhibitorNon-inhibitor0.9179
CYP450 2C9 InhibitorNon-inhibitor0.9333
CYP450 2D6 InhibitorNon-inhibitor0.9558
CYP450 2C19 InhibitorNon-inhibitor0.9023
CYP450 3A4 InhibitorNon-inhibitor0.8332
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9076
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8779
Non-inhibitor0.7239
AMES ToxicityNon AMES toxic0.9439
CarcinogensNon-carcinogens0.9346
Fish ToxicityHigh FHMT0.9827
Tetrahymena Pyriformis ToxicityHigh TPT0.9881
Honey Bee ToxicityHigh HBT0.8615
BiodegradationNot ready biodegradable0.9379
Acute Oral ToxicityIII0.6090
Carcinogenicity (Three-class)Warning0.5003

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.5877LogS
Caco-2 Permeability1.9158LogPapp, cm/s
Rat Acute Toxicity1.9852LD50, mol/kg
Fish Toxicity0.3558pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7884pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB
PubChem LinkURL Link