BENZYLPENICILLIN

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Synonyms
Status
Molecule Category Free-form
ATC J01CE01 S01AA14
UNII Q42T66VG0C
EPA CompTox DTXSID5046934

Structure

InChI Key JGSARLDLIJGVTE-MBNYWOFBSA-N
Smiles CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChI
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18N2O4S
Molecular Weight 334.4
AlogP 0.86
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 86.71
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 13
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 7.6-40.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enterobacter cloacae
- 80 - - -
Enterococcus faecium
- - - - 10
Escherichia coli
- - - 600 -
Homo sapiens
- - - - 7.6-40.9
Staphylococcus aureus
- - - - 13

Cross References

Resources Reference
ChEBI 18208
ChEMBL CHEMBL29
DrugBank DB01053
DrugCentral 2082
FDA SRS Q42T66VG0C
Human Metabolome Database HMDB0015186
Guide to Pharmacology 4796
KEGG C05551
PDB PNN
PharmGKB PA450842
SureChEMBL SCHEMBL3783
ZINC ZINC000003871701
CONTENTS