Santicizer M-17 (Predicted)

Basic Info

FADB-China IDP1509
Molecular NameSanticizer M-17
Basis for prediction DBEP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5316
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8534
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESCCOC(=O)COC(=O)c1ccccc1C(=O)OC
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+0.9179
Human Intestinal AbsorptionHIA+0.9318
Caco-2 PermeabilityCaco2+0.6414
P-glycoprotein SubstrateNon-substrate0.5701
P-glycoprotein InhibitorNon-inhibitor0.6465
Non-inhibitor0.8722
Renal Organic Cation TransporterNon-inhibitor0.8791
Distribution
Subcellular localizationMitochondria0.9132
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8782
CYP450 2D6 SubstrateNon-substrate0.8958
CYP450 3A4 SubstrateNon-substrate0.6139
CYP450 1A2 InhibitorNon-inhibitor0.5665
CYP450 2C9 InhibitorNon-inhibitor0.7159
CYP450 2D6 InhibitorNon-inhibitor0.9161
CYP450 2C19 InhibitorNon-inhibitor0.5558
CYP450 3A4 InhibitorNon-inhibitor0.8929
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5565
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9765
Non-inhibitor0.8527
AMES ToxicityNon AMES toxic0.8552
CarcinogensNon-carcinogens0.7105
Fish ToxicityHigh FHMT0.8900
Tetrahymena Pyriformis ToxicityHigh TPT0.9347
Honey Bee ToxicityHigh HBT0.5169
BiodegradationReady biodegradable0.6618
Acute Oral ToxicityIV0.6070
Carcinogenicity (Three-class)Non-required0.5996

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6010LogS
Caco-2 Permeability0.8522LogPapp, cm/s
Rat Acute Toxicity1.5637LD50, mol/kg
Fish Toxicity1.7572pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1700pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link