(+)-4-Hydroxypropranolol
| Internal ID | e7971df6-594e-4d4a-97db-34e2ca84e01a |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3/t12-/m1/s1 |
| InChI Key | CWEPACWBWIOYID-GFCCVEGCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H21NO3 |
| Molecular Weight | 275.34 g/mol |
| Exact Mass | 275.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 61.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 76792-97-7 |
| (R)-4-Hydroxypropranolol |
| 4-Hydroxypropranolol, (+)- |
| (R)-4-Hydroxy propranolol |
| UNII-4T9P49D6LC |
| 4T9P49D6LC |
| 4-[(2R)-2-HYDROXY-3-[(1-METHYLETHYL)AMINO]PROPOXY]-1-NAPHTHALENOL |
| 1-Naphthalenol, 4-((2R)-2-hydroxy-3-((1-methylethyl)amino)propoxy)- |
| 4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-ol |
| DTXSID701312788 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.5717 | 57.17% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6640 | 66.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9469 | 94.69% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8832 | 88.32% |
| P-glycoprotein inhibitior | - | 0.9360 | 93.60% |
| P-glycoprotein substrate | - | 0.8030 | 80.30% |
| CYP3A4 substrate | - | 0.6304 | 63.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.6619 | 66.19% |
| CYP3A4 inhibition | - | 0.9186 | 91.86% |
| CYP2C9 inhibition | - | 0.8867 | 88.67% |
| CYP2C19 inhibition | - | 0.8981 | 89.81% |
| CYP2D6 inhibition | + | 0.7322 | 73.22% |
| CYP1A2 inhibition | + | 0.8159 | 81.59% |
| CYP2C8 inhibition | - | 0.9020 | 90.20% |
| CYP inhibitory promiscuity | - | 0.8559 | 85.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6962 | 69.62% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.9170 | 91.70% |
| Skin irritation | - | 0.7156 | 71.56% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5336 | 53.36% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8298 | 82.98% |
| Respiratory toxicity | + | 0.9556 | 95.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8894 | 88.94% |
| Acute Oral Toxicity (c) | III | 0.7643 | 76.43% |
| Estrogen receptor binding | - | 0.6973 | 69.73% |
| Androgen receptor binding | - | 0.5485 | 54.85% |
| Thyroid receptor binding | + | 0.6619 | 66.19% |
| Glucocorticoid receptor binding | - | 0.7435 | 74.35% |
| Aromatase binding | - | 0.7660 | 76.60% |
| PPAR gamma | + | 0.6768 | 67.68% |
| Honey bee toxicity | - | 0.8903 | 89.03% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.3912 | 39.12% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 97.09% | 95.56% |
| CHEMBL210 | P07550 | Beta-2 adrenergic receptor | 96.09% | 96.90% |
| CHEMBL240 | Q12809 | HERG | 94.78% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.76% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.34% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.06% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.05% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.01% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.53% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.23% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.90% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.12% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.90% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.10% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.75% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.65% | 93.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.37% | 82.50% |
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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| There are no matching plants. |
| PubChem | 12478009 |
| LOTUS | LTS0155193 |
| wikiData | Q27260467 |