Procaine penicillin (Predicted)

Basic Info

FADB-China IDP2175
Molecular NameProcaine penicillin
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7264
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9082
Similarity (based on MCS)0.5610
2D StructureNo image
SMILESCC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O
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