Ampicillin

Basic Info

FADB-China IDC0341
Substance NameBeta lactamides
Substance Chinese NameΒ-内酰胺类药物
Molecular NameAmpicillin
Molecular Chinese Name氨苄青霉素
2D StructureNo image
CAS Number69-53-4
PubChem CID6249
FormulaC16H19N3O4S
IUPAC Name(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI KeyAVKUERGKIZMTKX-NJBDSQKTSA-N
InChIInChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
Canonical SMILES

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

Isomeric SMILES

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

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Ampicillin
        
            69-53-4
        
            Ampicillin acid
        
            Aminobenzylpenicillin
        
            Amcill
        
            Ampicilline
        
            Polycillin
        
            Principen
        
            Omnipen
        
            Ampicillinum
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:46

Properties

Property NameProperty Value
Molecular Weight349.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Complexity562
Monoisotopic Mass349.10962728
Exact Mass349.10962728
XLogP-1.1
Formal Charge0
Heavy Atom Count24
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-0.9961
Human Intestinal AbsorptionHIA-0.9270
Caco-2 PermeabilityCaco2-0.8956
P-glycoprotein SubstrateSubstrate0.5603
P-glycoprotein InhibitorNon-inhibitor0.9626
Non-inhibitor0.9971
Renal Organic Cation TransporterNon-inhibitor0.9689
Distribution
Subcellular localizationLysosome0.5707
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8297
CYP450 2D6 SubstrateNon-substrate0.8447
CYP450 3A4 SubstrateNon-substrate0.5825
CYP450 1A2 InhibitorNon-inhibitor0.9253
CYP450 2C9 InhibitorNon-inhibitor0.9402
CYP450 2D6 InhibitorNon-inhibitor0.9401
CYP450 2C19 InhibitorNon-inhibitor0.9399
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9884
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9998
Non-inhibitor0.9031
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.5363
Fish ToxicityHigh FHMT0.9722
Tetrahymena Pyriformis ToxicityHigh TPT0.7152
Honey Bee ToxicityLow HBT0.7369
BiodegradationNot ready biodegradable0.9844
Acute Oral ToxicityIV0.6698
Carcinogenicity (Three-class)Non-required0.6941

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8487LogS
Caco-2 Permeability0.0398LogPapp, cm/s
Rat Acute Toxicity1.5620LD50, mol/kg
Fish Toxicity1.7369pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2178pIGC50, 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)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Bacampicillin		 

DrugBank,

Link


No Image

Piperacillin		 

DrugBank, CAC Veterinary Drug

Link


No Image

Azlocillin		 

DrugBank,

Link


No Image

Benzylpenicillin		 

FRCD

Link


No Image

Piperacillin		 

DrugBank, CAC Veterinary Drug

Link


No Image

Aspoxicillin		 

CAC Veterinary Drug, ToxCast & Tox21 Chemicals

Link


No Image

Penicillin G		 

FRCD

Link


No Image

Piperacillin sodium salt		 

ToxCast & Tox21 Chemicals

Link


No Image

Azlocillin sodium		 

ToxCast & Tox21 Chemicals

Link


No Image

Bacampicillin hydrochloride		 

ToxCast & Tox21 Chemicals

Link

References

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