| General Information | |
|---|---|
| ZINC ID | ZINC000143544572 |
| Molecular Weight (Da) | 361 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCCCC2)no1 |
| Molecular Formula | C20N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.694 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.038 |
| Activity (Ki) in nM | 15.136 |
| Polar Surface Area (PSA) | 75.44 |
| 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 | 0.67867565 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.75 |
| Ilogp | 3.34 |
| Xlogp3 | 4.08 |
| Wlogp | 3.3 |
| Mlogp | 2.11 |
| Silicos-it log p | 2.94 |
| Consensus log p | 3.15 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 0.0145 |
| Esol solubility (mol/l) | 0.00004 |
| Esol class | Moderately |
| Ali log s | -5.37 |
| Ali solubility (mg/ml) | 0.00154 |
| Ali solubility (mol/l) | 0.00000427 |
| Ali class | Moderately |
| Silicos-it logsw | -4.28 |
| Silicos-it solubility (mg/ml) | 0.0189 |
| Silicos-it solubility (mol/l) | 0.0000524 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.61 |
| 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 | 4.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.012 |
| Logd | 3.699 |
| Logp | 3.705 |
| F (20%) | 0.208 |
| F (30%) | 0.886 |
| Mdck | 1.71E-05 |
| Ppb | 0.9557 |
| Vdss | 0.651 |
| Fu | 0.0335 |
| Cyp1a2-inh | 0.085 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.859 |
| Cyp2c19-sub | 0.377 |
| Cl | 2.159 |
| T12 | 0.452 |
| H-ht | 0.981 |
| Dili | 0.939 |
| Roa | 0.783 |
| Fdamdd | 0.536 |
| Skinsen | 0.336 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.936 |
| Bcf | 1.559 |
| Igc50 | 4.235 |
| Lc50 | 5.062 |
| Lc50dm | 4.862 |
| Nr-ar | 0.224 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.086 |
| Nr-aromatase | 0.762 |
| Nr-er | 0.263 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.315 |
| Sr-are | 0.632 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.481 |
| Sr-mmp | 0.57 |
| Sr-p53 | 0.095 |
| Vol | 377.622 |
| Dense | 0.957 |
| Flex | 0.25 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.878 |
| Synth | 3.562 |
| Fsp3 | 0.75 |
| Mce-18 | 68.943 |
| Natural product-likeness | -0.911 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |