| General Information | |
|---|---|
| ZINC ID | ZINC000029054565 |
| Molecular Weight (Da) | 401 |
| SMILES | Cc1cc2c(cc1C(=O)N1CCOCC1)OC(c1ccccc1)(c1ccccc1)O2 |
| Molecular Formula | C25N1O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.576 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 4.549 |
| Activity (Ki) in nM | 512.861 |
| Polar Surface Area (PSA) | 48 |
| 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 | 0.81019711 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.94 |
| Xlogp3 | 4.2 |
| Wlogp | 3.65 |
| Mlogp | 3.56 |
| Silicos-it log p | 4.81 |
| Consensus log p | 4.03 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 0.00281 |
| Esol solubility (mol/l) | 0.000007 |
| Esol class | Moderately |
| Ali log s | -4.92 |
| Ali solubility (mg/ml) | 0.00485 |
| Ali solubility (mol/l) | 0.0000121 |
| Ali class | Moderately |
| Silicos-it logsw | -7.62 |
| Silicos-it solubility (mg/ml) | 0.00000974 |
| Silicos-it solubility (mol/l) | 2.43E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 2 |
| Synthetic accessibility | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.737 |
| Logd | 2.886 |
| Logp | 3.309 |
| F (20%) | 0.009 |
| F (30%) | 0.02 |
| Mdck | - |
| Ppb | 96.91% |
| Vdss | 0.924 |
| Fu | 2.01% |
| Cyp1a2-inh | 0.056 |
| Cyp1a2-sub | 0.072 |
| Cyp2c19-inh | 0.648 |
| Cyp2c19-sub | 0.377 |
| Cl | 3.147 |
| T12 | 0.386 |
| H-ht | 0.685 |
| Dili | 0.973 |
| Roa | 0.126 |
| Fdamdd | 0.075 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.02 |
| Bcf | 0.96 |
| Igc50 | 3.788 |
| Lc50 | 5.719 |
| Lc50dm | 4.946 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.022 |
| Nr-ahr | 0.833 |
| Nr-aromatase | 0.348 |
| Nr-er | 0.695 |
| Nr-er-lbd | 0.523 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.317 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.446 |
| Sr-p53 | 0.686 |
| Vol | 417.967 |
| Dense | 0.96 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.662 |
| Synth | 2.444 |
| Fsp3 | 0.24 |
| Mce-18 | 60.387 |
| Natural product-likeness | -0.615 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |