Procaine penicillin G (Predicted)

Basic Info

FADB-China IDP2172
Molecular NameProcaine penicillin G
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9082
Similarity (based on MCS)0.5750
2D StructureNo image
SMILESCC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)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-0.9941
Human Intestinal AbsorptionHIA-0.8626
Caco-2 PermeabilityCaco2-0.6840
P-glycoprotein SubstrateSubstrate0.9277
P-glycoprotein InhibitorNon-inhibitor0.5930
Non-inhibitor0.9433
Renal Organic Cation TransporterNon-inhibitor0.8661
Distribution
Subcellular localizationLysosome0.7257
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8436
CYP450 2D6 SubstrateNon-substrate0.8180
CYP450 3A4 SubstrateSubstrate0.6034
CYP450 1A2 InhibitorNon-inhibitor0.8488
CYP450 2C9 InhibitorNon-inhibitor0.7380
CYP450 2D6 InhibitorNon-inhibitor0.8703
CYP450 2C19 InhibitorNon-inhibitor0.6910
CYP450 3A4 InhibitorNon-inhibitor0.6542
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9419
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9983
Inhibitor0.6694
AMES ToxicityNon AMES toxic0.7817
CarcinogensNon-carcinogens0.7623
Fish ToxicityHigh FHMT0.9875
Tetrahymena Pyriformis ToxicityHigh TPT0.9685
Honey Bee ToxicityLow HBT0.7442
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5884
Carcinogenicity (Three-class)Non-required0.6290

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6185LogS
Caco-2 Permeability0.2288LogPapp, cm/s
Rat Acute Toxicity2.4068LD50, mol/kg
Fish Toxicity1.3028pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5076pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link