Amoxicillin

Basic Info

FADB-China IDC0342
Substance NameBeta lactamides
Substance Chinese NameΒ-内酰胺类药物
Molecular NameAmoxicillin
Molecular Chinese Name羟氨苄青霉素
2D StructureNo image
CAS Number26787-78-0
PubChem CID33613
FormulaC16H19N3O5S
IUPAC Name(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI KeyLSQZJLSUYDQPKJ-NJBDSQKTSA-N
InChIInChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
Canonical SMILES

CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C

Isomeric SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Amoxicillin
        
            Amoxycillin
        
            26787-78-0
        
            Amoxicillin anhydrous
        
            Amoxicilline
        
            P-Hydroxyampicillin
        
            Amoxicillinum
        
            Amopenixin
        
            Amoxicilina
        
            Amolin
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:46

Properties

Property NameProperty Value
Molecular Weight365.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Complexity590
Monoisotopic Mass365.1045419
Exact Mass365.1045419
XLogP-2
Formal Charge0
Heavy Atom Count25
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

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

Related Foods

FADB-China ID F0088
Food Image No Pictures
Food Name Raw aquatic products
Food Chinese Name 生食水产品
Food Type Non-processed food
References List of non-edible substances that may be illegally added in food (fourth batch)

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)