(2R)-3-phenylpropane-1,2-diol
| Internal ID | 3d3c3000-390a-4e8d-bd24-ef1b1e74240c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | (2R)-3-phenylpropane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m1/s1 |
| InChI Key | JHWQMXKQJVAWKI-SECBINFHSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C9H12O2 |
| Molecular Weight | 152.19 g/mol |
| Exact Mass | 152.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.58 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 79299-22-2 |
| 1,2-Propanediol, 3-phenyl-, (R)- |
| (2R)-3-PHENYLPROPANE-1,2-DIOL |
| SCHEMBL2212544 |
| DTXSID30449529 |
| JHWQMXKQJVAWKI-SECBINFHSA-N |
| AKOS006278245 |
| EN300-5199225 |
| A1-22507 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | + | 0.9384 | 93.84% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7096 | 70.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9597 | 95.97% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9426 | 94.26% |
| P-glycoprotein inhibitior | - | 0.9901 | 99.01% |
| P-glycoprotein substrate | - | 0.9672 | 96.72% |
| CYP3A4 substrate | - | 0.7724 | 77.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3693 | 36.93% |
| CYP3A4 inhibition | - | 0.9431 | 94.31% |
| CYP2C9 inhibition | - | 0.9112 | 91.12% |
| CYP2C19 inhibition | - | 0.8271 | 82.71% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.6650 | 66.50% |
| CYP2C8 inhibition | - | 0.9676 | 96.76% |
| CYP inhibitory promiscuity | - | 0.9180 | 91.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7104 | 71.04% |
| Eye corrosion | - | 0.7347 | 73.47% |
| Eye irritation | + | 0.9292 | 92.92% |
| Skin irritation | + | 0.7076 | 70.76% |
| Skin corrosion | - | 0.8619 | 86.19% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6857 | 68.57% |
| Micronuclear | - | 0.8209 | 82.09% |
| Hepatotoxicity | - | 0.6233 | 62.33% |
| skin sensitisation | + | 0.8594 | 85.94% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8078 | 80.78% |
| Acute Oral Toxicity (c) | III | 0.7341 | 73.41% |
| Estrogen receptor binding | - | 0.9210 | 92.10% |
| Androgen receptor binding | - | 0.7917 | 79.17% |
| Thyroid receptor binding | - | 0.8427 | 84.27% |
| Glucocorticoid receptor binding | - | 0.7762 | 77.62% |
| Aromatase binding | - | 0.8145 | 81.45% |
| PPAR gamma | - | 0.6432 | 64.32% |
| Honey bee toxicity | - | 0.9546 | 95.46% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8826 | 88.26% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.12% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.43% | 96.09% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 85.34% | 93.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.47% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.82% | 91.71% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.79% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.22% | 94.08% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.09% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.46% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10953709 |
| LOTUS | LTS0194399 |
| wikiData | Q82269035 |