Benzyl penicillin
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Basic Info
| FADB-China ID | C0340 |
| Substance Name | Beta lactamides |
| Substance Chinese Name | Β-内酰胺类药物 |
| Molecular Name | Benzyl penicillin |
| Molecular Chinese Name | 苄青霉素 |
| 2D Structure | |
| CAS Number | 61-33-6 |
| PubChem CID | 5904 |
| Formula | C16H18N2O4S |
| IUPAC Name | (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| InChI Key | JGSARLDLIJGVTE-MBNYWOFBSA-N |
| 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 |
| Canonical SMILES | CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C |
| Isomeric SMILES | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
Penicillin g
Benzylpenicillin
Benzylpenicillinic acid
Free penicillin II
Pencillin G
61-33-6
Benzylpenicillin G
Bencilpenicilina
Benzyl penicillin
Benzylpenicillinum
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 334.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Complexity | 530 |
| Monoisotopic Mass | 334.09872824 |
| Exact Mass | 334.09872824 |
| XLogP | 1.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.9954 |
| Human Intestinal Absorption | HIA- | 0.9059 |
| Caco-2 Permeability | Caco2- | 0.8956 |
| P-glycoprotein Substrate | Substrate | 0.6253 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9374 |
| Non-inhibitor | 0.9905 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9485 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4919 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7694 |
| CYP450 2D6 Substrate | Non-substrate | 0.8450 |
| CYP450 3A4 Substrate | Non-substrate | 0.5133 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9187 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9295 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8802 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9600 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9993 |
| Non-inhibitor | 0.9223 | |
| AMES Toxicity | Non AMES toxic | 0.9193 |
| Carcinogens | Non-carcinogens | 0.6267 |
| Fish Toxicity | High FHMT | 0.9535 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8693 |
| Honey Bee Toxicity | Low HBT | 0.7501 |
| Biodegradation | Not ready biodegradable | 0.9890 |
| Acute Oral Toxicity | IV | 0.6160 |
| Carcinogenicity (Three-class) | Non-required | 0.6867 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.6658 | LogS |
| Caco-2 Permeability | 0.0558 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.6523 | LD50, mol/kg |
| Fish Toxicity | 1.6043 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3128 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0088 |
| Food Image |  |
| 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 |
|---|---|---|---|---|
Penicillin G potassium |
HPV EPA Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Carbenicillin |
DrugBank, CAC Veterinary Drug |
Link |
||
Pivampicillin |
DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
N-[(2S,4S,6R)-2-(dihydroxymethyl)-4-hydroxy-3,3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylacetamide |
DrugBank |
Link |
||
(2s,5r,6r)-6-{[(6r)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate |
DrugBank |
Link |
||
Amoxicillin |
DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Azidocillin |
DrugBank, |
Link |
||
Cyclacillin |
DrugBank, ToxCast & Tox21 Chemicals |
Link |
||
Isopenicillin N |
DrugBank |
Link |
||
Penicillin V |
DrugBank, CAC Veterinary Drug, |
Link |
||
Ampicillin |
DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 3 |
Link |
||
Amoxicillin |
DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
CHEBI:59004 |
CAC Veterinary Drug |
Link |
||
Procaine penicillin G |
CAC Veterinary Drug |
Link |
||
Phenoxymethylpenicillin |
DrugBank, CAC Veterinary Drug, |
Link |
||
Amoxicillin Trihydrate |
FRCD |
Link |
||
Procaine penicillin |
CAC Veterinary Drug |
Link |
||
Carbenicillin |
DrugBank, CAC Veterinary Drug |
Link |
||
Penethecillin |
CAC Veterinary Drug |
Link |
||
Penicillin VK |
ToxCast & Tox21 Chemicals |
Link |
||
6-Aminopenicillanic acid |
ToxCast & Tox21 Chemicals |
Link |
||
Ephicillin |
FRCD |
Link |
||
Ampicillin trihydrate |
ToxCast & Tox21 Chemicals |
Link |
||
Zinc64539870 |
FRCD |
Link |
||
Carbenicillin disodium |
ToxCast & Tox21 Chemicals |
Link |
||
Benzathine penicillin G |
ToxCast & Tox21 Chemicals |
Link |