Benzathine penicillin G (Predicted)

Basic Info

FADB-China IDP2183
Molecular NameBenzathine penicillin G
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5151
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9754
Similarity (based on MCS)0.3594
2D StructureNo image
SMILESCC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O.CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O.c1ccc(CNCCNCc2ccccc2)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-0.9974
Human Intestinal AbsorptionHIA-0.9458
Caco-2 PermeabilityCaco2-0.8067
P-glycoprotein SubstrateSubstrate0.9061
P-glycoprotein InhibitorNon-inhibitor0.7317
Non-inhibitor0.9828
Renal Organic Cation TransporterNon-inhibitor0.8909
Distribution
Subcellular localizationLysosome0.6224
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7079
CYP450 2D6 SubstrateNon-substrate0.7631
CYP450 3A4 SubstrateSubstrate0.6163
CYP450 1A2 InhibitorNon-inhibitor0.8831
CYP450 2C9 InhibitorNon-inhibitor0.8341
CYP450 2D6 InhibitorNon-inhibitor0.8831
CYP450 2C19 InhibitorNon-inhibitor0.7228
CYP450 3A4 InhibitorInhibitor0.5000
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9107
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9943
Inhibitor0.5841
AMES ToxicityNon AMES toxic0.8456
CarcinogensNon-carcinogens0.7912
Fish ToxicityHigh FHMT0.9899
Tetrahymena Pyriformis ToxicityHigh TPT0.9288
Honey Bee ToxicityLow HBT0.7499
BiodegradationNot ready biodegradable0.9898
Acute Oral ToxicityIII0.5686
Carcinogenicity (Three-class)Non-required0.6451

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8653LogS
Caco-2 Permeability-0.0272LogPapp, cm/s
Rat Acute Toxicity2.2251LD50, mol/kg
Fish Toxicity1.4666pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3978pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link