| General Information | |
|---|---|
| ZINC ID | ZINC000029055202 |
| Molecular Weight (Da) | 387 |
| SMILES | O=C(c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1 |
| Molecular Formula | C24N1O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.534 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 4.063 |
| Activity (Ki) in nM | 50.1187 |
| 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 | 0.906 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.69 |
| Xlogp3 | 3.83 |
| Wlogp | 3.34 |
| Mlogp | 3.35 |
| Silicos-it log p | 4.29 |
| Consensus log p | 3.7 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.00547 |
| Esol solubility (mol/l) | 0.0000141 |
| Esol class | Moderately |
| Ali log s | -4.53 |
| Ali solubility (mg/ml) | 0.0113 |
| Ali solubility (mol/l) | 0.0000293 |
| Ali class | Moderately |
| Silicos-it logsw | -7.24 |
| Silicos-it solubility (mg/ml) | 0.0000223 |
| Silicos-it solubility (mol/l) | 5.75E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 3.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.617 |
| Logd | 2.711 |
| Logp | 2.839 |
| F (20%) | 0.024 |
| F (30%) | 0.03 |
| Mdck | - |
| Ppb | 96.49% |
| Vdss | 1.092 |
| Fu | 2.82% |
| Cyp1a2-inh | 0.074 |
| Cyp1a2-sub | 0.063 |
| Cyp2c19-inh | 0.531 |
| Cyp2c19-sub | 0.236 |
| Cl | 3.119 |
| T12 | 0.488 |
| H-ht | 0.571 |
| Dili | 0.978 |
| Roa | 0.184 |
| Fdamdd | 0.04 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.02 |
| Bcf | 0.702 |
| Igc50 | 3.771 |
| Lc50 | 5.593 |
| Lc50dm | 4.446 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.047 |
| Nr-ahr | 0.796 |
| Nr-aromatase | 0.33 |
| Nr-er | 0.734 |
| Nr-er-lbd | 0.591 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.369 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.444 |
| Sr-p53 | 0.642 |
| Vol | 400.671 |
| Dense | 0.966 |
| 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 | 0.685 |
| Synth | 2.307 |
| Fsp3 | 0.208 |
| Mce-18 | 58.621 |
| Natural product-likeness | -0.728 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |