Pentadecanethioic acid
| Internal ID | f76182d9-eeab-4f9e-8452-4aea7bcbdd14 |
| Taxonomy | Organic acids and derivatives > Carbothioic S-acids |
| IUPAC Name | pentadecanethioic S-acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCC(=O)S |
| SMILES (Isomeric) | CCCCCCCCCCCCCCC(=O)S |
| InChI | InChI=1S/C15H30OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17) |
| InChI Key | LGOPTUPXVVNJFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H30OS |
| Molecular Weight | 258.50 g/mol |
| Exact Mass | 258.20173675 g/mol |
| Topological Polar Surface Area (TPSA) | 18.10 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| SCHEMBL1815133 |
| SCHEMBL8368438 |
| LGOPTUPXVVNJFH-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.8397 | 83.97% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4395 | 43.95% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.9272 | 92.72% |
| OATP1B3 inhibitior | + | 0.8844 | 88.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6400 | 64.00% |
| P-glycoprotein inhibitior | - | 0.9416 | 94.16% |
| P-glycoprotein substrate | - | 0.9420 | 94.20% |
| CYP3A4 substrate | - | 0.7084 | 70.84% |
| CYP2C9 substrate | - | 0.5820 | 58.20% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.9587 | 95.87% |
| CYP2C9 inhibition | - | 0.8610 | 86.10% |
| CYP2C19 inhibition | - | 0.8794 | 87.94% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | + | 0.6962 | 69.62% |
| CYP2C8 inhibition | - | 0.9643 | 96.43% |
| CYP inhibitory promiscuity | - | 0.8073 | 80.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.7296 | 72.96% |
| Eye corrosion | + | 0.9453 | 94.53% |
| Eye irritation | + | 0.9870 | 98.70% |
| Skin irritation | + | 0.7157 | 71.57% |
| Skin corrosion | - | 0.6983 | 69.83% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4745 | 47.45% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7228 | 72.28% |
| skin sensitisation | + | 0.8575 | 85.75% |
| Respiratory toxicity | - | 0.9778 | 97.78% |
| Reproductive toxicity | - | 0.8570 | 85.70% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5406 | 54.06% |
| Acute Oral Toxicity (c) | III | 0.6632 | 66.32% |
| Estrogen receptor binding | - | 0.9120 | 91.20% |
| Androgen receptor binding | - | 0.8485 | 84.85% |
| Thyroid receptor binding | - | 0.7019 | 70.19% |
| Glucocorticoid receptor binding | - | 0.8758 | 87.58% |
| Aromatase binding | - | 0.8488 | 84.88% |
| PPAR gamma | - | 0.6766 | 67.66% |
| Honey bee toxicity | - | 0.9953 | 99.53% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.8104 | 81.04% |
| Fish aquatic toxicity | + | 0.9662 | 96.62% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.96% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.80% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.10% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.40% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.54% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.28% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.47% | 91.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.96% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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