Amoxicillin (Predicted)

Basic Info

FADB-China IDP2164
Molecular NameAmoxicillin
Basis for prediction Benzyl penicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6582
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9255
Similarity (based on MCS)0.9200
2D StructureNo image
SMILESCC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)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-0.9967
Human Intestinal AbsorptionHIA-0.9008
Caco-2 PermeabilityCaco2-0.8722
P-glycoprotein SubstrateSubstrate0.5741
P-glycoprotein InhibitorNon-inhibitor0.9665
Non-inhibitor0.9968
Renal Organic Cation TransporterNon-inhibitor0.9636
Distribution
Subcellular localizationLysosome0.4840
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8430
CYP450 2D6 SubstrateNon-substrate0.8446
CYP450 3A4 SubstrateNon-substrate0.5478
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9150
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9767
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9996
Non-inhibitor0.8761
AMES ToxicityNon AMES toxic0.9099
CarcinogensNon-carcinogens0.5439
Fish ToxicityHigh FHMT0.9725
Tetrahymena Pyriformis ToxicityHigh TPT0.7245
Honey Bee ToxicityLow HBT0.6935
BiodegradationNot ready biodegradable0.9606
Acute Oral ToxicityIV0.5992
Carcinogenicity (Three-class)Non-required0.6829

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0180LogS
Caco-2 Permeability-0.0502LogPapp, cm/s
Rat Acute Toxicity1.7036LD50, mol/kg
Fish Toxicity1.5222pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2039pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals
PubChem LinkURL Link