Benzacillin

Basic Info

FADB-China IDC0345
Substance NameBeta lactamides
Substance Chinese NameΒ-内酰胺类药物
Molecular NameBenzacillin
Molecular Chinese Name苯唑青霉素
2D StructureNo image
CAS Number1538-09-6
PubChem CID15232
FormulaC48H56N6O8S2
IUPAC NameN,N'-dibenzylethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI KeyBVGLIYRKPOITBQ-ANPZCEIESA-N
InChIInChI=1S/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1
Canonical SMILES

CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

Isomeric SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            1538-09-6
        
            Debecillin
        
            Pendepon
        
            Penduran
        
            BENZATHINE PENICILLIN G
        
            Benzacillin
        
            Diaminocillina
        
            Dibencillin
        
            Lentocillin
        
            Extenicilline
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:47

Properties

Property NameProperty Value
Molecular Weight909.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Complexity701
Monoisotopic Mass908.36010514
Exact Mass908.36010514
Formal Charge0
Heavy Atom Count64
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count3

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

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)