| General Information | |
|---|---|
| ZINC ID | ZINC000066252651 |
| Molecular Weight (Da) | 347 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1C(C)(C)C |
| Molecular Formula | C21N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.485 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 5.46 |
| Activity (Ki) in nM | 7.762 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.74674344 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 4.32 |
| Xlogp3 | 5.05 |
| Wlogp | 4.4 |
| Mlogp | 2.72 |
| Silicos-it log p | 4.63 |
| Consensus log p | 4.22 |
| Esol log s | -4.82 |
| Esol solubility (mg/ml) | 5.25E-03 |
| Esol solubility (mol/l) | 1.52E-05 |
| Esol class | Moderately |
| Ali log s | -5.86 |
| Ali solubility (mg/ml) | 4.73E-04 |
| Ali solubility (mol/l) | 1.37E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.72 |
| Silicos-it solubility (mg/ml) | 6.56E-04 |
| Silicos-it solubility (mol/l) | 1.89E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.524 |
| Logd | 3.574 |
| Logp | 4.618 |
| F (20%) | 0.988 |
| F (30%) | 0.96 |
| Mdck | 1.39E-05 |
| Ppb | 0.9394 |
| Vdss | 0.994 |
| Fu | 0.053 |
| Cyp1a2-inh | 0.23 |
| Cyp1a2-sub | 0.871 |
| Cyp2c19-inh | 0.737 |
| Cyp2c19-sub | 0.541 |
| Cl | 3.183 |
| T12 | 0.078 |
| H-ht | 0.289 |
| Dili | 0.429 |
| Roa | 0.369 |
| Fdamdd | 0.792 |
| Skinsen | 0.442 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.139 |
| Bcf | 0.886 |
| Igc50 | 4.557 |
| Lc50 | 5.318 |
| Lc50dm | 4.696 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.034 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.219 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.232 |
| Sr-are | 0.6 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.484 |
| Sr-mmp | 0.868 |
| Sr-p53 | 0.494 |
| Vol | 383.687 |
| Dense | 0.902 |
| Flex | 14 |
| Nstereo | 0.571 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.776 |
| Fsp3 | 2.491 |
| Mce-18 | 0.714 |
| Natural product-likeness | 35 |
| Alarm nmr | -0.688 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |