| General Information | |
|---|---|
| ZINC ID | ZINC000049037160 |
| Molecular Weight (Da) | 398 |
| SMILES | CC1(C)CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1 |
| Molecular Formula | C22Cl2N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.787 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 27 |
| LogP | 6.255 |
| Activity (Ki) in nM | 2290.868 |
| Polar Surface Area (PSA) | 39.19 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.00912177 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.62 |
| Xlogp3 | 5.8 |
| Wlogp | 6.47 |
| Mlogp | 4.36 |
| Silicos-it log p | 6.77 |
| Consensus log p | 5.4 |
| Esol log s | -6.32 |
| Esol solubility (mg/ml) | 0.000189 |
| Esol solubility (mol/l) | 0.00000047 |
| Esol class | Poorly sol |
| Ali log s | -6.39 |
| Ali solubility (mg/ml) | 0.000161 |
| Ali solubility (mol/l) | 0.0000004 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.44 |
| Silicos-it solubility (mg/ml) | 0.00000014 |
| Silicos-it solubility (mol/l) | 3.66E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.61 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.183 |
| Logd | 4.389 |
| Logp | 6.325 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | 1.37E-05 |
| Ppb | 1.0099 |
| Vdss | 0.537 |
| Fu | 0.0083 |
| Cyp1a2-inh | 0.798 |
| Cyp1a2-sub | 0.333 |
| Cyp2c19-inh | 0.776 |
| Cyp2c19-sub | 0.059 |
| Cl | 5.285 |
| T12 | 0.022 |
| H-ht | 0.764 |
| Dili | 0.953 |
| Roa | 0.379 |
| Fdamdd | 0.166 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.052 |
| Respiratory | 0.21 |
| Bcf | 3.864 |
| Igc50 | 5.151 |
| Lc50 | 7.363 |
| Lc50dm | 6.468 |
| Nr-ar | 0.326 |
| Nr-ar-lbd | 0.224 |
| Nr-ahr | 0.948 |
| Nr-aromatase | 0.783 |
| Nr-er | 0.612 |
| Nr-er-lbd | 0.914 |
| Nr-ppar-gamma | 0.222 |
| Sr-are | 0.848 |
| Sr-atad5 | 0.631 |
| Sr-hse | 0.363 |
| Sr-mmp | 0.892 |
| Sr-p53 | 0.672 |
| Vol | 387.477 |
| Dense | 1.025 |
| Flex | 0.083 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.497 |
| Synth | 2.48 |
| Fsp3 | 0.182 |
| Mce-18 | 51.692 |
| Natural product-likeness | -0.278 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |