| General Information | |
|---|---|
| ZINC ID | ZINC000147446839 |
| Molecular Weight (Da) | 321 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCOCC2)on1 |
| Molecular Formula | C17N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.095 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 2.037 |
| Activity (Ki) in nM | 2.818 |
| Polar Surface Area (PSA) | 67.6 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | - |
| Plasma protein binding | 0.74224698 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.76 |
| Ilogp | 3.1 |
| Xlogp3 | 2.58 |
| Wlogp | 1.98 |
| Mlogp | 1.1 |
| Silicos-it log p | 2.14 |
| Consensus log p | 2.18 |
| Esol log s | -3.29 |
| Esol solubility (mg/ml) | 0.165 |
| Esol solubility (mol/l) | 0.000514 |
| Esol class | Soluble |
| Ali log s | -3.65 |
| Ali solubility (mg/ml) | 0.0723 |
| Ali solubility (mol/l) | 0.000225 |
| Ali class | Soluble |
| Silicos-it logsw | -3.54 |
| Silicos-it solubility (mg/ml) | 0.0925 |
| Silicos-it solubility (mol/l) | 0.000288 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.43 |
| 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 | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.467 |
| Logd | 2.223 |
| Logp | 2.201 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | 1.08E-05 |
| Ppb | 0.6282 |
| Vdss | 1.011 |
| Fu | 0.4423 |
| Cyp1a2-inh | 0.041 |
| Cyp1a2-sub | 0.138 |
| Cyp2c19-inh | 0.111 |
| Cyp2c19-sub | 0.469 |
| Cl | 5.646 |
| T12 | 0.809 |
| H-ht | 0.95 |
| Dili | 0.655 |
| Roa | 0.914 |
| Fdamdd | 0.897 |
| Skinsen | 0.13 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.939 |
| Bcf | 1.033 |
| Igc50 | 2.351 |
| Lc50 | 3.456 |
| Lc50dm | 4.507 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.011 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.218 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.247 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.053 |
| Sr-p53 | 0.013 |
| Vol | 328.37 |
| Dense | 0.978 |
| Flex | 0.222 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.904 |
| Synth | 3.898 |
| Fsp3 | 0.765 |
| Mce-18 | 64.8 |
| Natural product-likeness | -0.704 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |