Exemestane (Predicted)

Basic Info

FADB-China IDP2732
Molecular NameExemestane
Basis for prediction Androstadienedione
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7273
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8717
Similarity (based on MCS)0.9545
2D StructureNo image
SMILESC=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
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+0.9778
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7992
P-glycoprotein SubstrateSubstrate0.5589
P-glycoprotein InhibitorInhibitor0.8974
Non-inhibitor0.6749
Renal Organic Cation TransporterNon-inhibitor0.6499
Distribution
Subcellular localizationMitochondria0.6555
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8764
CYP450 2D6 SubstrateNon-substrate0.9115
CYP450 3A4 SubstrateSubstrate0.7167
CYP450 1A2 InhibitorNon-inhibitor0.8552
CYP450 2C9 InhibitorNon-inhibitor0.9224
CYP450 2D6 InhibitorNon-inhibitor0.9373
CYP450 2C19 InhibitorNon-inhibitor0.7510
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8276
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7600
Non-inhibitor0.7791
AMES ToxicityNon AMES toxic0.9483
CarcinogensNon-carcinogens0.9245
Fish ToxicityHigh FHMT0.9946
Tetrahymena Pyriformis ToxicityHigh TPT0.7919
Honey Bee ToxicityHigh HBT0.8133
BiodegradationNot ready biodegradable0.9539
Acute Oral ToxicityIII0.7897
Carcinogenicity (Three-class)Non-required0.4458

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7876LogS
Caco-2 Permeability1.7413LogPapp, cm/s
Rat Acute Toxicity1.7582LD50, mol/kg
Fish Toxicity0.0120pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7154pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxCast & Tox21 Chemicals
PubChem LinkURL Link