| General Information | |
|---|---|
| ZINC ID | ZINC000013683974 |
| Molecular Weight (Da) | 395 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)Nc3ccccc3N)c(=O)[nH]c12 |
| Molecular Formula | C22N3O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.732 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 3.503 |
| Activity (Ki) in nM | 12.589 |
| Polar Surface Area (PSA) | 106.44 |
| 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 | 0.95433032 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.66 |
| Xlogp3 | 3.43 |
| Wlogp | 3.76 |
| Mlogp | 2.22 |
| Silicos-it log p | 4.17 |
| Consensus log p | 3.45 |
| Esol log s | -4.27 |
| Esol solubility (mg/ml) | 2.14E-02 |
| Esol solubility (mol/l) | 5.41E-05 |
| Esol class | Moderately |
| Ali log s | -5.35 |
| Ali solubility (mg/ml) | 1.78E-03 |
| Ali solubility (mol/l) | 4.51E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.57 |
| Silicos-it solubility (mg/ml) | 1.07E-05 |
| Silicos-it solubility (mol/l) | 2.71E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| 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 | 2 |
| Synthetic accessibility | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.523 |
| Logd | 3.196 |
| Logp | 3.533 |
| F (20%) | 0.003 |
| F (30%) | 0.026 |
| Mdck | 1.61E-05 |
| Ppb | 0.9475 |
| Vdss | 0.708 |
| Fu | 0.0271 |
| Cyp1a2-inh | 0.748 |
| Cyp1a2-sub | 0.877 |
| Cyp2c19-inh | 0.747 |
| Cyp2c19-sub | 0.138 |
| Cl | 4.157 |
| T12 | 0.358 |
| H-ht | 0.689 |
| Dili | 0.973 |
| Roa | 0.114 |
| Fdamdd | 0.254 |
| Skinsen | 0.437 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.764 |
| Bcf | 0.977 |
| Igc50 | 3.991 |
| Lc50 | 5.222 |
| Lc50dm | 5.814 |
| Nr-ar | 0.076 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.961 |
| Nr-aromatase | 0.872 |
| Nr-er | 0.391 |
| Nr-er-lbd | 0.057 |
| Nr-ppar-gamma | 0.874 |
| Sr-are | 0.909 |
| Sr-atad5 | 0.83 |
| Sr-hse | 0.863 |
| Sr-mmp | 0.874 |
| Sr-p53 | 0.927 |
| Vol | 407.822 |
| Dense | 0.969 |
| Flex | 19 |
| Nstereo | 0.474 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 6 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.396 |
| Fsp3 | 2.255 |
| Mce-18 | 0.273 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.733 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 6 |
| Gsk | Accepted |
| Goldentriangle | Accepted |