| General Information | |
|---|---|
| ZINC ID | ZINC000040407312 |
| Molecular Weight (Da) | 404 |
| SMILES | Cc1ccc(-c2cc(CC3CCCCC3)[nH]n2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C21N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.627 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.696 |
| Activity (Ki) in nM | 1412.54 |
| Polar Surface Area (PSA) | 83.67 |
| 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 | 0.95380532 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.18 |
| Xlogp3 | 4.05 |
| Wlogp | 4.23 |
| Mlogp | 2.09 |
| Silicos-it log p | 3.73 |
| Consensus log p | 3.46 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.00565 |
| Esol solubility (mol/l) | 0.000014 |
| Esol class | Moderately |
| Ali log s | -5.51 |
| Ali solubility (mg/ml) | 0.00124 |
| Ali solubility (mol/l) | 0.00000308 |
| Ali class | Moderately |
| Silicos-it logsw | -6.01 |
| Silicos-it solubility (mg/ml) | 0.000393 |
| Silicos-it solubility (mol/l) | 0.00000097 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.89 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.265 |
| Logd | 4.146 |
| Logp | 5.105 |
| F (20%) | 0.161 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 98.20% |
| Vdss | 1.182 |
| Fu | 1.45% |
| Cyp1a2-inh | 0.496 |
| Cyp1a2-sub | 0.234 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.162 |
| Cl | 4.375 |
| T12 | 0.063 |
| H-ht | 0.491 |
| Dili | 0.97 |
| Roa | 0.39 |
| Fdamdd | 0.764 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.162 |
| Bcf | 1.044 |
| Igc50 | 4.662 |
| Lc50 | 4.843 |
| Lc50dm | 4.917 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.069 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.393 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.199 |
| Sr-are | 0.815 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.126 |
| Sr-mmp | 0.839 |
| Sr-p53 | 0.029 |
| Vol | 402.234 |
| Dense | 1.002 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.829 |
| Synth | 2.474 |
| Fsp3 | 0.571 |
| Mce-18 | 57.333 |
| Natural product-likeness | -1.797 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |