| General Information | |
|---|---|
| ZINC ID | ZINC000095578673 |
| Molecular Weight (Da) | 401 |
| SMILES | CC(C)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1 |
| Molecular Formula | C26N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.741 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 4.942 |
| Activity (Ki) in nM | 4.074 |
| Polar Surface Area (PSA) | 58.2 |
| 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 | 0.91687399 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.41 |
| Xlogp3 | 4.8 |
| Wlogp | 4.2 |
| Mlogp | 4.11 |
| Silicos-it log p | 5.35 |
| Consensus log p | 4.37 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 2.96E-03 |
| Esol solubility (mol/l) | 7.39E-06 |
| Esol class | Moderately |
| Ali log s | -5.75 |
| Ali solubility (mg/ml) | 7.05E-04 |
| Ali solubility (mol/l) | 1.76E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -9.03 |
| Silicos-it solubility (mg/ml) | 3.70E-07 |
| Silicos-it solubility (mol/l) | 9.25E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.078 |
| Logd | 4.164 |
| Logp | 4.12 |
| F (20%) | 0.979 |
| F (30%) | 0.001 |
| Mdck | 4.92E-05 |
| Ppb | 0.984 |
| Vdss | 0.663 |
| Fu | 0.0117 |
| Cyp1a2-inh | 0.066 |
| Cyp1a2-sub | 0.085 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.601 |
| Cl | 7.929 |
| T12 | 0.604 |
| H-ht | 0.297 |
| Dili | 0.952 |
| Roa | 0.012 |
| Fdamdd | 0.027 |
| Skinsen | 0.235 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.003 |
| Bcf | 0.719 |
| Igc50 | 3.405 |
| Lc50 | 3.995 |
| Lc50dm | 4.614 |
| Nr-ar | 0.807 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.023 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.283 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.331 |
| Sr-are | 0.108 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.264 |
| Sr-mmp | 0.304 |
| Sr-p53 | 0.004 |
| Vol | 443.156 |
| Dense | 0.903 |
| Flex | 20 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.546 |
| Fsp3 | 2.075 |
| Mce-18 | 0.231 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.494 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |