| General Information | |
|---|---|
| ZINC ID | ZINC000166872244 |
| Molecular Weight (Da) | 362 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@]2(C)CCCN2c2ccc(Cl)cc2)no1 |
| Molecular Formula | C19Cl1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.635 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 4.844 |
| Activity (Ki) in nM | 0.209 |
| 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 | 0.983 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 2.81 |
| Xlogp3 | 4.78 |
| Wlogp | 4.05 |
| Mlogp | 2.89 |
| Silicos-it log p | 3.81 |
| Consensus log p | 3.67 |
| Esol log s | -5.09 |
| Esol solubility (mg/ml) | 0.00294 |
| Esol solubility (mol/l) | 0.00000812 |
| Esol class | Moderately |
| Ali log s | -5.74 |
| Ali solubility (mg/ml) | 0.000663 |
| Ali solubility (mol/l) | 0.00000183 |
| Ali class | Moderately |
| Silicos-it logsw | -6.36 |
| Silicos-it solubility (mg/ml) | 0.000159 |
| Silicos-it solubility (mol/l) | 0.00000044 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.291 |
| Logd | 4.364 |
| Logp | 4.675 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | 1.05E-05 |
| Ppb | 0.9765 |
| Vdss | 1.341 |
| Fu | 0.0219 |
| Cyp1a2-inh | 0.896 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.958 |
| Cyp2c19-sub | 0.862 |
| Cl | 4.38 |
| T12 | 0.159 |
| H-ht | 0.978 |
| Dili | 0.971 |
| Roa | 0.605 |
| Fdamdd | 0.875 |
| Skinsen | 0.275 |
| Ec | 0.004 |
| Ei | 0.017 |
| Respiratory | 0.945 |
| Bcf | 2.103 |
| Igc50 | 3.83 |
| Lc50 | 5.445 |
| Lc50dm | 4.896 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.86 |
| Nr-aromatase | 0.717 |
| Nr-er | 0.774 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.029 |
| Sr-are | 0.847 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.113 |
| Sr-mmp | 0.815 |
| Sr-p53 | 0.53 |
| Vol | 361.474 |
| Dense | 0.999 |
| Flex | 0.222 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.877 |
| Synth | 3.831 |
| Fsp3 | 0.474 |
| Mce-18 | 69 |
| Natural product-likeness | -0.533 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |