Michler's ketone (Predicted)

Basic Info

FADB-China IDP0162
Molecular NameMichler's ketone
Basis for prediction Auramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8281
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6751
Similarity (based on MCS)0.9048
2D StructureNo image
SMILESCN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1
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+0.9517
Human Intestinal AbsorptionHIA+0.9789
Caco-2 PermeabilityCaco2+0.8207
P-glycoprotein SubstrateNon-substrate0.6952
P-glycoprotein InhibitorNon-inhibitor0.6568
Non-inhibitor0.8041
Renal Organic Cation TransporterNon-inhibitor0.7438
Distribution
Subcellular localizationMitochondria0.8702
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7379
CYP450 2D6 SubstrateNon-substrate0.7511
CYP450 3A4 SubstrateSubstrate0.5463
CYP450 1A2 InhibitorInhibitor0.7136
CYP450 2C9 InhibitorNon-inhibitor0.8796
CYP450 2D6 InhibitorNon-inhibitor0.8055
CYP450 2C19 InhibitorNon-inhibitor0.5871
CYP450 3A4 InhibitorNon-inhibitor0.7454
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7867
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9402
Non-inhibitor0.6629
AMES ToxicityAMES toxic0.6475
CarcinogensCarcinogens 0.7019
Fish ToxicityHigh FHMT0.7758
Tetrahymena Pyriformis ToxicityHigh TPT0.8415
Honey Bee ToxicityLow HBT0.7270
BiodegradationNot ready biodegradable0.9819
Acute Oral ToxicityIII0.8092
Carcinogenicity (Three-class)Danger0.7145

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7536LogS
Caco-2 Permeability1.9442LogPapp, cm/s
Rat Acute Toxicity2.3633LD50, mol/kg
Fish Toxicity1.1198pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8373pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, IARC Carcinogens Group 2B, ToxCast & Tox21 Chemicals
PubChem LinkURL Link