Dehydroepiandrosterone acetate (Predicted)

Basic Info

FADB-China IDP2743
Molecular NameDehydroepiandrosterone acetate
Basis for prediction Dehydroepiandrosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8075
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8582
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1
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+0.9624
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6583
P-glycoprotein SubstrateSubstrate0.5764
P-glycoprotein InhibitorInhibitor0.8712
Inhibitor0.6041
Renal Organic Cation TransporterNon-inhibitor0.7516
Distribution
Subcellular localizationMitochondria0.7988
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8533
CYP450 2D6 SubstrateNon-substrate0.9126
CYP450 3A4 SubstrateSubstrate0.7502
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.8443
CYP450 2D6 InhibitorNon-inhibitor0.9595
CYP450 2C19 InhibitorNon-inhibitor0.5815
CYP450 3A4 InhibitorNon-inhibitor0.8228
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8503
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8857
Non-inhibitor0.7974
AMES ToxicityNon AMES toxic0.9701
CarcinogensNon-carcinogens0.9182
Fish ToxicityHigh FHMT0.9955
Tetrahymena Pyriformis ToxicityHigh TPT0.9771
Honey Bee ToxicityHigh HBT0.8898
BiodegradationNot ready biodegradable0.9608
Acute Oral ToxicityIII0.8363
Carcinogenicity (Three-class)Warning0.4824

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.1565LogS
Caco-2 Permeability1.2323LogPapp, cm/s
Rat Acute Toxicity1.8545LD50, mol/kg
Fish Toxicity-0.3650pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3403pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link