Penethecillin (Predicted)

Basic Info

FADB-China IDP2177
Molecular NamePenethecillin
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7624
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9216
Similarity (based on MCS)0.7419
2D StructureNo image
SMILESCCN(CC)CCOC(=O)C1N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1(C)C.I
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-0.9891
Human Intestinal AbsorptionHIA-0.7521
Caco-2 PermeabilityCaco2-0.6412
P-glycoprotein SubstrateSubstrate0.8902
P-glycoprotein InhibitorNon-inhibitor0.5351
Non-inhibitor0.9482
Renal Organic Cation TransporterNon-inhibitor0.8950
Distribution
Subcellular localizationLysosome0.7427
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8264
CYP450 2D6 SubstrateNon-substrate0.8171
CYP450 3A4 SubstrateSubstrate0.6119
CYP450 1A2 InhibitorNon-inhibitor0.7633
CYP450 2C9 InhibitorNon-inhibitor0.7437
CYP450 2D6 InhibitorNon-inhibitor0.8563
CYP450 2C19 InhibitorNon-inhibitor0.6720
CYP450 3A4 InhibitorNon-inhibitor0.6289
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8716
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9971
Inhibitor0.5561
AMES ToxicityNon AMES toxic0.7594
CarcinogensNon-carcinogens0.7689
Fish ToxicityHigh FHMT0.9840
Tetrahymena Pyriformis ToxicityHigh TPT0.9782
Honey Bee ToxicityLow HBT0.7113
BiodegradationNot ready biodegradable0.9964
Acute Oral ToxicityIII0.5790
Carcinogenicity (Three-class)Non-required0.6364

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6148LogS
Caco-2 Permeability0.4289LogPapp, cm/s
Rat Acute Toxicity2.4279LD50, mol/kg
Fish Toxicity1.2980pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5179pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link