| General Information | |
|---|---|
| ZINC ID | ZINC000043199852 |
| Molecular Weight (Da) | 446 |
| SMILES | CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)C4CCCC4)ccc32)CC1 |
| Molecular Formula | C24N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.53 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 4.19 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 80.65 |
| 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 | 0.68982654 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.54 |
| Xlogp3 | 3.83 |
| Wlogp | 5.01 |
| Mlogp | 3.23 |
| Silicos-it log p | 3.44 |
| Consensus log p | 3.81 |
| Esol log s | -4.83 |
| Esol solubility (mg/ml) | 6.52E-03 |
| Esol solubility (mol/l) | 1.46E-05 |
| Esol class | Moderately |
| Ali log s | -5.22 |
| Ali solubility (mg/ml) | 2.69E-03 |
| Ali solubility (mol/l) | 6.04E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.49 |
| Silicos-it solubility (mg/ml) | 1.43E-03 |
| Silicos-it solubility (mol/l) | 3.21E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| 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 | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.867 |
| Logd | 3.087 |
| Logp | 3.512 |
| F (20%) | 0.036 |
| F (30%) | 0.461 |
| Mdck | 1.97E-05 |
| Ppb | 0.9294 |
| Vdss | 0.618 |
| Fu | 0.0719 |
| Cyp1a2-inh | 0.091 |
| Cyp1a2-sub | 0.772 |
| Cyp2c19-inh | 0.756 |
| Cyp2c19-sub | 0.728 |
| Cl | 2.539 |
| T12 | 0.049 |
| H-ht | 0.972 |
| Dili | 0.959 |
| Roa | 0.93 |
| Fdamdd | 0.94 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.564 |
| Bcf | 0.825 |
| Igc50 | 3.067 |
| Lc50 | 3.717 |
| Lc50dm | 3.712 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.045 |
| Nr-ahr | 0.058 |
| Nr-aromatase | 0.241 |
| Nr-er | 0.207 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.749 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.07 |
| Sr-mmp | 0.553 |
| Sr-p53 | 0.019 |
| Vol | 454.122 |
| Dense | 0.98 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.703 |
| Fsp3 | 2.656 |
| Mce-18 | 0.667 |
| Natural product-likeness | 67.5 |
| Alarm nmr | -1.578 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |