| General Information | |
|---|---|
| ZINC ID | ZINC000003014071 |
| Molecular Weight (Da) | 359 |
| SMILES | Nc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1 |
| Molecular Formula | C18N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.106 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 1.902 |
| Activity (Ki) in nM | 5011.87 |
| Polar Surface Area (PSA) | 100.88 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | - |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | - |
| Biodegradation | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.03164863 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.28 |
| Ilogp | 2.41 |
| Xlogp3 | 2.07 |
| Wlogp | 3.21 |
| Mlogp | 1.69 |
| Silicos-it log p | 1.27 |
| Consensus log p | 2.13 |
| Esol log s | -3.4 |
| Esol solubility (mg/ml) | 0.144 |
| Esol solubility (mol/l) | 0.0004 |
| Esol class | Soluble |
| Ali log s | -3.82 |
| Ali solubility (mg/ml) | 0.0547 |
| Ali solubility (mol/l) | 0.000152 |
| Ali class | Soluble |
| Silicos-it logsw | -5.16 |
| Silicos-it solubility (mg/ml) | 0.00249 |
| Silicos-it solubility (mol/l) | 0.00000693 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.02 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.077 |
| Logd | 2.564 |
| Logp | 2.843 |
| F (20%) | 0.295 |
| F (30%) | 0.984 |
| Mdck | - |
| Ppb | 95.31% |
| Vdss | 0.796 |
| Fu | 10.25% |
| Cyp1a2-inh | 0.653 |
| Cyp1a2-sub | 0.163 |
| Cyp2c19-inh | 0.79 |
| Cyp2c19-sub | 0.125 |
| Cl | 6.186 |
| T12 | 0.126 |
| H-ht | 0.869 |
| Dili | 0.981 |
| Roa | 0.265 |
| Fdamdd | 0.805 |
| Skinsen | 0.099 |
| Ec | 0.003 |
| Ei | 0.102 |
| Respiratory | 0.496 |
| Bcf | 0.545 |
| Igc50 | 3.945 |
| Lc50 | 4.237 |
| Lc50dm | 5.099 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.818 |
| Nr-aromatase | 0.84 |
| Nr-er | 0.566 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.364 |
| Sr-are | 0.665 |
| Sr-atad5 | 0.054 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.88 |
| Sr-p53 | 0.179 |
| Vol | 353.63 |
| Dense | 1.016 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.821 |
| Synth | 1.864 |
| Fsp3 | 0.278 |
| Mce-18 | 43.826 |
| Natural product-likeness | -2.012 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |