| General Information | |
|---|---|
| ZINC ID | ZINC000028134496 |
| Molecular Weight (Da) | 436 |
| SMILES | COc1ccc(-c2cc(C#N)c(OCc3ccccc3)nc2-c2ccc(N(C)C)cc2)cc1 |
| Molecular Formula | C28N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.82 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 6.278 |
| Activity (Ki) in nM | 524.807 |
| Polar Surface Area (PSA) | 58.38 |
| 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 | 0.94709456 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.12 |
| Xlogp3 | 5.75 |
| Wlogp | 5.79 |
| Mlogp | 3.28 |
| Silicos-it log p | 5.76 |
| Consensus log p | 4.94 |
| Esol log s | -6.24 |
| Esol solubility (mg/ml) | 0.000251 |
| Esol solubility (mol/l) | 0.00000057 |
| Esol class | Poorly sol |
| Ali log s | -6.74 |
| Ali solubility (mg/ml) | 0.0000785 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.94 |
| Silicos-it solubility (mg/ml) | 5.06E-08 |
| Silicos-it solubility (mol/l) | 1.16E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.87 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.576 |
| Logd | 4.406 |
| Logp | 5.953 |
| F (20%) | 0.011 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 100.58% |
| Vdss | 0.779 |
| Fu | 1.16% |
| Cyp1a2-inh | 0.772 |
| Cyp1a2-sub | 0.757 |
| Cyp2c19-inh | 0.745 |
| Cyp2c19-sub | 0.063 |
| Cl | 9.498 |
| T12 | 0.089 |
| H-ht | 0.815 |
| Dili | 0.953 |
| Roa | 0.082 |
| Fdamdd | 0.219 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.791 |
| Respiratory | 0.846 |
| Bcf | 3.306 |
| Igc50 | 5.265 |
| Lc50 | 7.441 |
| Lc50dm | 6.89 |
| Nr-ar | 0.355 |
| Nr-ar-lbd | 0.832 |
| Nr-ahr | 0.863 |
| Nr-aromatase | 0.866 |
| Nr-er | 0.648 |
| Nr-er-lbd | 0.948 |
| Nr-ppar-gamma | 0.219 |
| Sr-are | 0.919 |
| Sr-atad5 | 0.864 |
| Sr-hse | 0.283 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.971 |
| Vol | 472.279 |
| Dense | 0.921 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.359 |
| Synth | 2.257 |
| Fsp3 | 0.143 |
| Mce-18 | 22 |
| Natural product-likeness | -0.923 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |