| General Information | |
|---|---|
| ZINC ID | ZINC000040873147 |
| Molecular Weight (Da) | 374 |
| SMILES | CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NC1CCOCC1 |
| Molecular Formula | C20Cl1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.649 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 3.679 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 63.25 |
| 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 | 0.939767 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.27 |
| Xlogp3 | 4.17 |
| Wlogp | 4.51 |
| Mlogp | 2.93 |
| Silicos-it log p | 4.05 |
| Consensus log p | 3.79 |
| Esol log s | -4.73 |
| Esol solubility (mg/ml) | 6.95E-03 |
| Esol solubility (mol/l) | 1.86E-05 |
| Esol class | Moderately |
| Ali log s | -5.21 |
| Ali solubility (mg/ml) | 2.32E-03 |
| Ali solubility (mol/l) | 6.21E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.87 |
| Silicos-it solubility (mg/ml) | 5.00E-05 |
| Silicos-it solubility (mol/l) | 1.34E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.62 |
| 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 | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.199 |
| Logd | 3.875 |
| Logp | 4.031 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | 2.56E-05 |
| Ppb | 0.9689 |
| Vdss | 0.794 |
| Fu | 0.0412 |
| Cyp1a2-inh | 0.851 |
| Cyp1a2-sub | 0.511 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.129 |
| Cl | 4.356 |
| T12 | 0.149 |
| H-ht | 0.797 |
| Dili | 0.819 |
| Roa | 0.814 |
| Fdamdd | 0.897 |
| Skinsen | 0.398 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.1 |
| Bcf | 0.694 |
| Igc50 | 3.818 |
| Lc50 | 4.393 |
| Lc50dm | 5.708 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.941 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.282 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.085 |
| Sr-are | 0.505 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.772 |
| Sr-mmp | 0.86 |
| Sr-p53 | 0.506 |
| Vol | 376.133 |
| Dense | 0.992 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.852 |
| Fsp3 | 2.914 |
| Mce-18 | 0.4 |
| Natural product-likeness | 40.071 |
| Alarm nmr | -1.043 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |