Ephicillin (Predicted)

Basic Info

FADB-China IDP2180
Molecular NameEphicillin
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7709
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9216
Similarity (based on MCS)0.7667
2D StructureNo image
SMILESCCN(CC)CCOC(=O)C1N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1(C)C
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-0.9794
Human Intestinal AbsorptionHIA-0.5459
Caco-2 PermeabilityCaco2-0.6255
P-glycoprotein SubstrateSubstrate0.8755
P-glycoprotein InhibitorInhibitor0.5180
Non-inhibitor0.9686
Renal Organic Cation TransporterNon-inhibitor0.8694
Distribution
Subcellular localizationLysosome0.8039
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8307
CYP450 2D6 SubstrateNon-substrate0.8218
CYP450 3A4 SubstrateSubstrate0.6194
CYP450 1A2 InhibitorNon-inhibitor0.7980
CYP450 2C9 InhibitorNon-inhibitor0.7461
CYP450 2D6 InhibitorNon-inhibitor0.8750
CYP450 2C19 InhibitorNon-inhibitor0.6941
CYP450 3A4 InhibitorNon-inhibitor0.7198
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9013
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9960
Non-inhibitor0.5394
AMES ToxicityNon AMES toxic0.7858
CarcinogensNon-carcinogens0.7855
Fish ToxicityHigh FHMT0.9808
Tetrahymena Pyriformis ToxicityHigh TPT0.9669
Honey Bee ToxicityLow HBT0.6704
BiodegradationNot ready biodegradable0.9567
Acute Oral ToxicityIII0.5881
Carcinogenicity (Three-class)Non-required0.6612

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5690LogS
Caco-2 Permeability0.5498LogPapp, cm/s
Rat Acute Toxicity2.3625LD50, mol/kg
Fish Toxicity1.3036pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4547pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link