cefalexin HCl monohydrate
| Internal ID | 19b89f8a-ccee-4245-8d7b-bfb04c4d8775 |
| Taxonomy | Organoheterocyclic compounds > Lactams > Beta lactams > Cephalosporins |
| IUPAC Name | (7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15?/m1/s1 |
| InChI Key | ZAIPMKNFIOOWCQ-MHSSMOFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H17N3O4S |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.09397721 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| AKOS015962251 |
| AC-16005 |
| AC-22680 |
| C2248 |
| 1212823-95-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8038 | 80.38% |
| Caco-2 | - | 0.8840 | 88.40% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.9857 | 98.57% |
| Subcellular localzation | Mitochondria | 0.4732 | 47.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9446 | 94.46% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7174 | 71.74% |
| P-glycoprotein inhibitior | - | 0.9062 | 90.62% |
| P-glycoprotein substrate | - | 0.9168 | 91.68% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8614 | 86.14% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.9251 | 92.51% |
| CYP2C19 inhibition | - | 0.9220 | 92.20% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | - | 0.9242 | 92.42% |
| CYP2C8 inhibition | - | 0.9883 | 98.83% |
| CYP inhibitory promiscuity | - | 0.9303 | 93.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8726 | 87.26% |
| Carcinogenicity (trinary) | Non-required | 0.5826 | 58.26% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9866 | 98.66% |
| Skin irritation | - | 0.7531 | 75.31% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.9735 | 97.35% |
| skin sensitisation | - | 0.9077 | 90.77% |
| Respiratory toxicity | + | 1.0000 | 100.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.7294 | 72.94% |
| Acute Oral Toxicity (c) | IV | 0.6641 | 66.41% |
| Estrogen receptor binding | - | 0.4860 | 48.60% |
| Androgen receptor binding | - | 0.6254 | 62.54% |
| Thyroid receptor binding | - | 0.6525 | 65.25% |
| Glucocorticoid receptor binding | - | 0.7063 | 70.63% |
| Aromatase binding | + | 0.5782 | 57.82% |
| PPAR gamma | - | 0.5804 | 58.04% |
| Honey bee toxicity | - | 0.9194 | 91.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9677 | 96.77% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293237 | P54132 | Bloom syndrome protein |
112.2 nM |
Potency |
via Super-PRED
|
| CHEMBL1293299 | Q03164 | Histone-lysine N-methyltransferase MLL |
25.1 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.57% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.88% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.39% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.52% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.39% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.68% | 91.19% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.59% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 83.49% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.05% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.91% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 62922 |
| LOTUS | LTS0219726 |
| wikiData | Q105369899 |