| General Information | |
|---|---|
| ZINC ID | ZINC000095576946 |
| Molecular Weight (Da) | 333 |
| SMILES | CCN(CC)c1ccc(C(NC(=O)C(C)C)NC(=O)C(C)C)cc1 |
| Molecular Formula | C19N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.434 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 24 |
| LogP | 3.468 |
| Activity (Ki) in nM | 2630.268 |
| Polar Surface Area (PSA) | 61.44 |
| 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 | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.50227493 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.32 |
| Xlogp3 | 3.42 |
| Wlogp | 2.75 |
| Mlogp | 2.5 |
| Silicos-it log p | 2.86 |
| Consensus log p | 2.97 |
| Esol log s | -3.59 |
| Esol solubility (mg/ml) | 8.63E-02 |
| Esol solubility (mol/l) | 2.59E-04 |
| Esol class | Soluble |
| Ali log s | -4.39 |
| Ali solubility (mg/ml) | 1.36E-02 |
| Ali solubility (mol/l) | 4.07E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.98 |
| Silicos-it solubility (mg/ml) | 3.46E-03 |
| Silicos-it solubility (mol/l) | 1.04E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.182 |
| Logd | 3.411 |
| Logp | 3.009 |
| F (20%) | 0.879 |
| F (30%) | 0.038 |
| Mdck | 1.24E-05 |
| Ppb | 0.9083 |
| Vdss | 0.748 |
| Fu | 0.0441 |
| Cyp1a2-inh | 0.041 |
| Cyp1a2-sub | 0.108 |
| Cyp2c19-inh | 0.507 |
| Cyp2c19-sub | 0.813 |
| Cl | 6.278 |
| T12 | 0.574 |
| H-ht | 0.195 |
| Dili | 0.283 |
| Roa | 0.047 |
| Fdamdd | 0.031 |
| Skinsen | 0.103 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.784 |
| Bcf | 0.566 |
| Igc50 | 2.366 |
| Lc50 | 2.806 |
| Lc50dm | 5.004 |
| Nr-ar | 0.251 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.029 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.456 |
| Nr-er-lbd | 0.054 |
| Nr-ppar-gamma | 0.07 |
| Sr-are | 0.089 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.045 |
| Sr-mmp | 0.1 |
| Sr-p53 | 0.009 |
| Vol | 366.012 |
| Dense | 0.91 |
| Flex | 8 |
| Nstereo | 1.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.719 |
| Fsp3 | 2.461 |
| Mce-18 | 0.579 |
| Natural product-likeness | 11 |
| Alarm nmr | -0.784 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |