| General Information | |
|---|---|
| ZINC ID | ZINC000147439868 |
| Molecular Weight (Da) | 335 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2C2CCCCC2)on1 |
| Molecular Formula | C18N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.951 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 2.963 |
| Activity (Ki) in nM | 4.677 |
| Polar Surface Area (PSA) | 78.6 |
| 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 | 0.67258924 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.78 |
| Ilogp | 3.32 |
| Xlogp3 | 3.01 |
| Wlogp | 2.11 |
| Mlogp | 1.33 |
| Silicos-it log p | 1.87 |
| Consensus log p | 2.33 |
| Esol log s | -3.64 |
| Esol solubility (mg/ml) | 7.68E-02 |
| Esol solubility (mol/l) | 2.29E-04 |
| Esol class | Soluble |
| Ali log s | -4.33 |
| Ali solubility (mg/ml) | 1.59E-02 |
| Ali solubility (mol/l) | 4.73E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.27 |
| Silicos-it solubility (mg/ml) | 1.82E-01 |
| Silicos-it solubility (mol/l) | 5.43E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.21 |
| 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 | 0 |
| Synthetic accessibility | 4.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.824 |
| Logd | 2.996 |
| Logp | 2.811 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 8.49E-06 |
| Ppb | 0.9131 |
| Vdss | 0.952 |
| Fu | 0.1029 |
| Cyp1a2-inh | 0.101 |
| Cyp1a2-sub | 0.414 |
| Cyp2c19-inh | 0.397 |
| Cyp2c19-sub | 0.416 |
| Cl | 4.02 |
| T12 | 0.633 |
| H-ht | 0.982 |
| Dili | 0.843 |
| Roa | 0.678 |
| Fdamdd | 0.97 |
| Skinsen | 0.2 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.962 |
| Bcf | 1.249 |
| Igc50 | 3.988 |
| Lc50 | 5.66 |
| Lc50dm | 5.206 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.009 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.236 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.174 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.053 |
| Sr-p53 | 0.013 |
| Vol | 345.666 |
| Dense | 0.97 |
| Flex | 18 |
| Nstereo | 0.222 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.867 |
| Fsp3 | 4.154 |
| Mce-18 | 0.778 |
| Natural product-likeness | 68.875 |
| Alarm nmr | -0.351 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |