[(1S,2S)-1-Hydroxy-1-phenylpropan-2-yl]-methylazanium;chloride
| Internal ID | 01ba400e-43d0-4ce8-8f57-f411efce5bc1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium chloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1 |
| InChI Key | BALXUFOVQVENIU-KXNXZCPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16ClNO |
| Molecular Weight | 201.69 g/mol |
| Exact Mass | 201.0920418 g/mol |
| Topological Polar Surface Area (TPSA) | 36.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.69 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2S)-1-Hydroxy-1-phenylpropan-2-yl]-methylazanium;chloride](https://plantaedb.com/storage/docs/compounds/2023/07/1s2s-1-hydroxy-1-phenylpropan-2-yl-methylazaniumchloride.jpg "2D Structure of [(1S,2S)-1-Hydroxy-1-phenylpropan-2-yl]-methylazanium;chloride")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | + | 0.9313 | 93.13% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.7998 | 79.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9469 | 94.69% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9237 | 92.37% |
| P-glycoprotein inhibitior | - | 0.9741 | 97.41% |
| P-glycoprotein substrate | - | 0.9123 | 91.23% |
| CYP3A4 substrate | - | 0.7744 | 77.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7025 | 70.25% |
| CYP3A4 inhibition | - | 0.8431 | 84.31% |
| CYP2C9 inhibition | - | 0.8044 | 80.44% |
| CYP2C19 inhibition | - | 0.6040 | 60.40% |
| CYP2D6 inhibition | - | 0.6817 | 68.17% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.9762 | 97.62% |
| CYP inhibitory promiscuity | - | 0.9457 | 94.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.5152 | 51.52% |
| Carcinogenicity (trinary) | Non-required | 0.7120 | 71.20% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9696 | 96.96% |
| Skin irritation | - | 0.6813 | 68.13% |
| Skin corrosion | - | 0.5753 | 57.53% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7640 | 76.40% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6026 | 60.26% |
| skin sensitisation | - | 0.7683 | 76.83% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7742 | 77.42% |
| Acute Oral Toxicity (c) | III | 0.7900 | 79.00% |
| Estrogen receptor binding | - | 0.9205 | 92.05% |
| Androgen receptor binding | - | 0.8448 | 84.48% |
| Thyroid receptor binding | - | 0.8826 | 88.26% |
| Glucocorticoid receptor binding | - | 0.9120 | 91.20% |
| Aromatase binding | - | 0.8514 | 85.14% |
| PPAR gamma | - | 0.9004 | 90.04% |
| Honey bee toxicity | - | 0.9554 | 95.54% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.8349 | 83.49% |
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 | 94.57% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.95% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.04% | 94.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.03% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.51% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.43% | 95.56% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.41% | 93.81% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.89% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.83% | 94.73% |
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