| General Information | |
|---|---|
| ZINC ID | ZINC000095576840 |
| Molecular Weight (Da) | 430 |
| SMILES | CCN(CC)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1 |
| Molecular Formula | C27N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.475 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 32 |
| LogP | 4.607 |
| Activity (Ki) in nM | 5.754 |
| 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 | 0.77402675 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.09 |
| Xlogp3 | 4.53 |
| Wlogp | 3.92 |
| Mlogp | 3.75 |
| Silicos-it log p | 4.71 |
| Consensus log p | 4 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 4.48E-03 |
| Esol solubility (mol/l) | 1.04E-05 |
| Esol class | Moderately |
| Ali log s | -5.54 |
| Ali solubility (mg/ml) | 1.23E-03 |
| Ali solubility (mol/l) | 2.87E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -9.11 |
| Silicos-it solubility (mg/ml) | 3.37E-07 |
| Silicos-it solubility (mol/l) | 7.85E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.7 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.314 |
| Logd | 4.093 |
| Logp | 4.095 |
| F (20%) | 0.972 |
| F (30%) | 0.004 |
| Mdck | 4.58E-05 |
| Ppb | 0.9793 |
| Vdss | 0.572 |
| Fu | 0.0238 |
| Cyp1a2-inh | 0.082 |
| Cyp1a2-sub | 0.095 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.424 |
| Cl | 11.084 |
| T12 | 0.657 |
| H-ht | 0.226 |
| Dili | 0.939 |
| Roa | 0.016 |
| Fdamdd | 0.1 |
| Skinsen | 0.586 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.122 |
| Bcf | 0.734 |
| Igc50 | 3.481 |
| Lc50 | 4.073 |
| Lc50dm | 5.608 |
| Nr-ar | 0.848 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.147 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.308 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.697 |
| Sr-are | 0.261 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.337 |
| Sr-p53 | 0.017 |
| Vol | 471.448 |
| Dense | 0.91 |
| Flex | 20 |
| Nstereo | 0.6 |
| 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 | 0.474 |
| Fsp3 | 2.223 |
| Mce-18 | 0.259 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.797 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |