| General Information | |
|---|---|
| ZINC ID | ZINC000095574554 |
| Molecular Weight (Da) | 362 |
| SMILES | CCN(CC)c1ccc(C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)cc1 |
| Molecular Formula | C21N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.436 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 26 |
| LogP | 4.302 |
| Activity (Ki) in nM | 3548.134 |
| Polar Surface Area (PSA) | 61.44 |
| 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 | 0.47214371 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.52 |
| Xlogp3 | 4.14 |
| Wlogp | 3.53 |
| Mlogp | 2.95 |
| Silicos-it log p | 3.39 |
| Consensus log p | 3.51 |
| Esol log s | -4.2 |
| Esol solubility (mg/ml) | 2.28E-02 |
| Esol solubility (mol/l) | 6.30E-05 |
| Esol class | Moderately |
| Ali log s | -5.14 |
| Ali solubility (mg/ml) | 2.63E-03 |
| Ali solubility (mol/l) | 7.29E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.74 |
| Silicos-it solubility (mg/ml) | 6.58E-04 |
| Silicos-it solubility (mol/l) | 1.82E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.57 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.76 |
| Logd | 3.917 |
| Logp | 3.81 |
| F (20%) | 0.821 |
| F (30%) | 0.068 |
| Mdck | 8.69E-06 |
| Ppb | 0.9177 |
| Vdss | 0.754 |
| Fu | 0.0874 |
| Cyp1a2-inh | 0.046 |
| Cyp1a2-sub | 0.104 |
| Cyp2c19-inh | 0.658 |
| Cyp2c19-sub | 0.87 |
| Cl | 6.325 |
| T12 | 0.252 |
| H-ht | 0.213 |
| Dili | 0.065 |
| Roa | 0.162 |
| Fdamdd | 0.312 |
| Skinsen | 0.223 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.698 |
| Bcf | 0.529 |
| Igc50 | 2.622 |
| Lc50 | 3.221 |
| Lc50dm | 4.387 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.034 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.523 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.371 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.029 |
| Sr-mmp | 0.587 |
| Sr-p53 | 0.005 |
| Vol | 400.604 |
| Dense | 0.902 |
| Flex | 8 |
| Nstereo | 1.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.757 |
| Fsp3 | 2.62 |
| Mce-18 | 0.619 |
| Natural product-likeness | 15 |
| Alarm nmr | -0.812 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |