| General Information | |
|---|---|
| ZINC ID | ZINC000059280994 |
| Molecular Weight (Da) | 435 |
| SMILES | CC(C)(C)c1ccc2oc(N3CCCN(C(=O)N4CCS(=O)(=O)CC4)CC3)nc2c1 |
| Molecular Formula | C21N4O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.657 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 30 |
| LogP | 3.361 |
| Activity (Ki) in nM | 6.026 |
| Polar Surface Area (PSA) | 95.34 |
| 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 | 0.76648223 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.09 |
| Xlogp3 | 2.68 |
| Wlogp | 2.43 |
| Mlogp | 2.22 |
| Silicos-it log p | 1.49 |
| Consensus log p | 2.38 |
| Esol log s | -4.18 |
| Esol solubility (mg/ml) | 2.87E-02 |
| Esol solubility (mol/l) | 6.60E-05 |
| Esol class | Moderately |
| Ali log s | -4.33 |
| Ali solubility (mg/ml) | 2.01E-02 |
| Ali solubility (mol/l) | 4.63E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.39 |
| Silicos-it solubility (mg/ml) | 1.75E-02 |
| Silicos-it solubility (mol/l) | 4.03E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.05 |
| 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 | 1 |
| Synthetic accessibility | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.633 |
| Logd | 2.693 |
| Logp | 3.161 |
| F (20%) | 0.016 |
| F (30%) | 0.146 |
| Mdck | 2.02E-05 |
| Ppb | 0.859 |
| Vdss | 1.536 |
| Fu | 0.1739 |
| Cyp1a2-inh | 0.129 |
| Cyp1a2-sub | 0.395 |
| Cyp2c19-inh | 0.318 |
| Cyp2c19-sub | 0.686 |
| Cl | 4.533 |
| T12 | 0.699 |
| H-ht | 0.764 |
| Dili | 0.91 |
| Roa | 0.561 |
| Fdamdd | 0.333 |
| Skinsen | 0.123 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.03 |
| Bcf | 0.3 |
| Igc50 | 2.244 |
| Lc50 | 3.865 |
| Lc50dm | 3.806 |
| Nr-ar | 0.495 |
| Nr-ar-lbd | 0.045 |
| Nr-ahr | 0.098 |
| Nr-aromatase | 0.253 |
| Nr-er | 0.342 |
| Nr-er-lbd | 0.66 |
| Nr-ppar-gamma | 0.317 |
| Sr-are | 0.904 |
| Sr-atad5 | 0.048 |
| Sr-hse | 0.199 |
| Sr-mmp | 0.276 |
| Sr-p53 | 0.737 |
| Vol | 422.021 |
| Dense | 1.029 |
| Flex | 26 |
| Nstereo | 0.154 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.685 |
| Fsp3 | 2.772 |
| Mce-18 | 0.619 |
| Natural product-likeness | 65.765 |
| Alarm nmr | -1.638 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |