| General Information | |
|---|---|
| ZINC ID | ZINC000066260180 |
| Molecular Weight (Da) | 367 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1-c1ccccc1 |
| Molecular Formula | C23N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.955 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 5.578 |
| Activity (Ki) in nM | 933.254 |
| 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 | 1.0942409 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.57 |
| Xlogp3 | 5 |
| Wlogp | 4.77 |
| Mlogp | 2.91 |
| Silicos-it log p | 4.89 |
| Consensus log p | 4.23 |
| Esol log s | -5.06 |
| Esol solubility (mg/ml) | 0.00317 |
| Esol solubility (mol/l) | 0.00000865 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 0.000564 |
| Ali solubility (mol/l) | 0.00000154 |
| Ali class | Moderately |
| Silicos-it logsw | -7.02 |
| Silicos-it solubility (mg/ml) | 0.0000353 |
| Silicos-it solubility (mol/l) | 9.64E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.99 |
| 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 | 3 |
| Synthetic accessibility | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.776 |
| Logd | 3.978 |
| Logp | 4.894 |
| F (20%) | 0.392 |
| F (30%) | 0.981 |
| Mdck | - |
| Ppb | 96.18% |
| Vdss | 1.715 |
| Fu | 1.99% |
| Cyp1a2-inh | 0.374 |
| Cyp1a2-sub | 0.246 |
| Cyp2c19-inh | 0.71 |
| Cyp2c19-sub | 0.072 |
| Cl | 3.639 |
| T12 | 0.061 |
| H-ht | 0.533 |
| Dili | 0.655 |
| Roa | 0.67 |
| Fdamdd | 0.711 |
| Skinsen | 0.578 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.239 |
| Bcf | 0.888 |
| Igc50 | 4.881 |
| Lc50 | 5.477 |
| Lc50dm | 5.425 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.253 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.393 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.611 |
| Sr-are | 0.518 |
| Sr-atad5 | 0.126 |
| Sr-hse | 0.692 |
| Sr-mmp | 0.839 |
| Sr-p53 | 0.752 |
| Vol | 401.814 |
| Dense | 0.911 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.718 |
| Synth | 2.263 |
| Fsp3 | 0.478 |
| Mce-18 | 37.647 |
| Natural product-likeness | -0.575 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |