| General Information | |
|---|---|
| ZINC ID | ZINC000143705952 |
| Molecular Weight (Da) | 319 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C2CCCC2)no1 |
| Molecular Formula | C18N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.633 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 4.054 |
| Activity (Ki) in nM | 14.125 |
| Polar Surface Area (PSA) | 58.37 |
| 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 | 0.76784426 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.78 |
| Ilogp | 3.41 |
| Xlogp3 | 3.8 |
| Wlogp | 3.14 |
| Mlogp | 2.15 |
| Silicos-it log p | 2.77 |
| Consensus log p | 3.05 |
| Esol log s | -4.05 |
| Esol solubility (mg/ml) | 2.88E-02 |
| Esol solubility (mol/l) | 9.01E-05 |
| Esol class | Moderately |
| Ali log s | -4.72 |
| Ali solubility (mg/ml) | 6.08E-03 |
| Ali solubility (mol/l) | 1.90E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.08 |
| Silicos-it solubility (mg/ml) | 2.66E-02 |
| Silicos-it solubility (mol/l) | 8.32E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.55 |
| 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 | 4.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.172 |
| Logd | 3.778 |
| Logp | 3.438 |
| F (20%) | 0.006 |
| F (30%) | 0.259 |
| Mdck | 1.20E-05 |
| Ppb | 0.9271 |
| Vdss | 0.843 |
| Fu | 0.0925 |
| Cyp1a2-inh | 0.142 |
| Cyp1a2-sub | 0.92 |
| Cyp2c19-inh | 0.354 |
| Cyp2c19-sub | 0.46 |
| Cl | 2.858 |
| T12 | 0.544 |
| H-ht | 0.974 |
| Dili | 0.823 |
| Roa | 0.898 |
| Fdamdd | 0.861 |
| Skinsen | 0.165 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.963 |
| Bcf | 1.627 |
| Igc50 | 4.035 |
| Lc50 | 5.281 |
| Lc50dm | 4.994 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.029 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.229 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.311 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.026 |
| Sr-mmp | 0.278 |
| Sr-p53 | 0.035 |
| Vol | 336.876 |
| Dense | 0.948 |
| Flex | 18 |
| Nstereo | 0.222 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.911 |
| Fsp3 | 3.77 |
| Mce-18 | 0.778 |
| Natural product-likeness | 65.25 |
| Alarm nmr | -0.611 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |