CHEBI:59004 (Predicted)

Basic Info

FADB-China IDP2171
Molecular NameCHEBI:59004
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6142
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9130
Similarity (based on MCS)0.6957
2D StructureNo image
SMILESCC1(C)SC2C(NC=O)C(=O)N2C1C(=O)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-0.9907
Human Intestinal AbsorptionHIA-0.9382
Caco-2 PermeabilityCaco2-0.8252
P-glycoprotein SubstrateNon-substrate0.5483
P-glycoprotein InhibitorNon-inhibitor0.9086
Non-inhibitor0.9861
Renal Organic Cation TransporterNon-inhibitor0.9670
Distribution
Subcellular localizationLysosome0.4958
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8103
CYP450 2D6 SubstrateNon-substrate0.8492
CYP450 3A4 SubstrateNon-substrate0.5695
CYP450 1A2 InhibitorNon-inhibitor0.9066
CYP450 2C9 InhibitorNon-inhibitor0.9208
CYP450 2D6 InhibitorNon-inhibitor0.9336
CYP450 2C19 InhibitorNon-inhibitor0.9212
CYP450 3A4 InhibitorNon-inhibitor0.9268
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9896
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9998
Non-inhibitor0.9284
AMES ToxicityNon AMES toxic0.8670
CarcinogensNon-carcinogens0.6071
Fish ToxicityHigh FHMT0.7790
Tetrahymena Pyriformis ToxicityLow TPT0.6931
Honey Bee ToxicityLow HBT0.6705
BiodegradationNot ready biodegradable0.9654
Acute Oral ToxicityIV0.6254
Carcinogenicity (Three-class)Non-required0.6620

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3801LogS
Caco-2 Permeability0.3014LogPapp, cm/s
Rat Acute Toxicity1.5681LD50, mol/kg
Fish Toxicity1.9666pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1097pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link