Beta-Lactams
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Basic Info
| FADB-China ID | C0230 |
| Substance Name | Antibiotics |
| Substance Chinese Name | 抗生素 |
| Molecular Name | Beta-Lactams |
| Molecular Chinese Name | Β-内酰胺类 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 99381444 |
| Formula | C23H27N3O2 |
| IUPAC Name | 2-[(2S)-1-[4-(2,3-dihydroindol-1-ylmethyl)benzoyl]piperidin-2-yl]acetamide |
| InChI Key | OVJOKPNYPCRFNQ-FQEVSTJZSA-N |
| InChI | InChI=1S/C23H27N3O2/c24-22(27)15-20-6-3-4-13-26(20)23(28)19-10-8-17(9-11-19)16-25-14-12-18-5-1-2-7-21(18)25/h1-2,5,7-11,20H,3-4,6,12-16H2,(H2,24,27)/t20-/m0/s1 |
| Canonical SMILES | C1CCN(C(C1)CC(=O)N)C(=O)C2=CC=C(C=C2)CN3CCC4=CC=CC=C43 |
| Isomeric SMILES | C1CCN([C@@H](C1)CC(=O)N)C(=O)C2=CC=C(C=C2)CN3CCC4=CC=CC=C43 |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 13:41 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 377.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 558 |
| Monoisotopic Mass | 377.21032712 |
| Exact Mass | 377.21032712 |
| XLogP | 2.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.9839 |
| Human Intestinal Absorption | HIA+ | 0.9828 |
| Caco-2 Permeability | Caco2- | 0.5625 |
| P-glycoprotein Substrate | Substrate | 0.5940 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8816 |
| Inhibitor | 0.5590 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6006 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7538 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8713 |
| CYP450 2D6 Substrate | Non-substrate | 0.6394 |
| CYP450 3A4 Substrate | Substrate | 0.5812 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6489 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7353 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6739 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5788 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6491 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5844 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8198 |
| Inhibitor | 0.7069 | |
| AMES Toxicity | Non AMES toxic | 0.6940 |
| Carcinogens | Non-carcinogens | 0.9037 |
| Fish Toxicity | High FHMT | 0.7435 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5649 |
| Honey Bee Toxicity | Low HBT | 0.9014 |
| Biodegradation | Not ready biodegradable | 0.9777 |
| Acute Oral Toxicity | II | 0.4923 |
| Carcinogenicity (Three-class) | Non-required | 0.6312 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.3815 | LogS |
| Caco-2 Permeability | 0.7580 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6630 | LD50, mol/kg |
| Fish Toxicity | 1.4678 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1547 | 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) |