N-[(S)-2-Hydroxy-2-phenylethyl]benzamide
| Internal ID | f2a3867e-afe2-4b4b-b929-9e27ff2df3cc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides |
| IUPAC Name | N-[(2S)-2-hydroxy-2-phenylethyl]benzamide |
| SMILES (Canonical) | C1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)[C@@H](CNC(=O)C2=CC=CC=C2)O |
| InChI | InChI=1S/C15H15NO2/c17-14(12-7-3-1-4-8-12)11-16-15(18)13-9-5-2-6-10-13/h1-10,14,17H,11H2,(H,16,18)/t14-/m1/s1 |
| InChI Key | JZUOCQXDQFRPAF-CQSZACIVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H15NO2 |
| Molecular Weight | 241.28 g/mol |
| Exact Mass | 241.110278721 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| N-[(S)-2-Hydroxy-2-phenylethyl]benzamide |
![2D Structure of N-[(S)-2-Hydroxy-2-phenylethyl]benzamide](https://plantaedb.com/storage/docs/compounds/2023/07/n-s-2-hydroxy-2-phenylethylbenzamide.jpg "2D Structure of N-[(S)-2-Hydroxy-2-phenylethyl]benzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | + | 0.8595 | 85.95% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7237 | 72.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9639 | 96.39% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8583 | 85.83% |
| P-glycoprotein inhibitior | - | 0.9619 | 96.19% |
| P-glycoprotein substrate | - | 0.8866 | 88.66% |
| CYP3A4 substrate | - | 0.7244 | 72.44% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8023 | 80.23% |
| CYP3A4 inhibition | - | 0.8323 | 83.23% |
| CYP2C9 inhibition | - | 0.7576 | 75.76% |
| CYP2C19 inhibition | - | 0.6467 | 64.67% |
| CYP2D6 inhibition | - | 0.7674 | 76.74% |
| CYP1A2 inhibition | - | 0.6240 | 62.40% |
| CYP2C8 inhibition | - | 0.9458 | 94.58% |
| CYP inhibitory promiscuity | - | 0.6754 | 67.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6313 | 63.13% |
| Carcinogenicity (trinary) | Non-required | 0.7247 | 72.47% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.5064 | 50.64% |
| Skin irritation | - | 0.8293 | 82.93% |
| Skin corrosion | - | 0.9862 | 98.62% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7481 | 74.81% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8854 | 88.54% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7339 | 73.39% |
| Acute Oral Toxicity (c) | III | 0.8218 | 82.18% |
| Estrogen receptor binding | + | 0.5527 | 55.27% |
| Androgen receptor binding | - | 0.8281 | 82.81% |
| Thyroid receptor binding | - | 0.7504 | 75.04% |
| Glucocorticoid receptor binding | - | 0.8539 | 85.39% |
| Aromatase binding | + | 0.7726 | 77.26% |
| PPAR gamma | - | 0.7327 | 73.27% |
| Honey bee toxicity | - | 0.9382 | 93.82% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.8267 | 82.67% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.94% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.78% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 91.24% | 93.81% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.04% | 87.67% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.73% | 96.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.21% | 81.11% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.05% | 89.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.55% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.31% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.22% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.12% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.99% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.69% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.17% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.18% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.73% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 6542363 |
| NPASS | NPC221466 |
| LOTUS | LTS0000900 |
| wikiData | Q104403089 |