| General Information | |
|---|---|
| ZINC ID | ZINC000028333987 |
| Molecular Weight (Da) | 504 |
| SMILES | CNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCC1CCCCC1 |
| Molecular Formula | C26Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.215 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 8.06 |
| Activity (Ki) in nM | 3.3884 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 1.082 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.51 |
| Xlogp3 | 7.98 |
| Wlogp | 7.69 |
| Mlogp | 5.46 |
| Silicos-it log p | 7.66 |
| Consensus log p | 6.66 |
| Esol log s | -7.93 |
| Esol solubility (mg/ml) | 0.00000588 |
| Esol solubility (mol/l) | 1.17E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.91 |
| Ali solubility (mg/ml) | 0.00000062 |
| Ali solubility (mol/l) | 1.24E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.69 |
| Silicos-it solubility (mg/ml) | 1.02E-08 |
| Silicos-it solubility (mol/l) | 2.03E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.71 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.499 |
| Logd | 4.448 |
| Logp | 7.656 |
| F (20%) | 0.005 |
| F (30%) | 0.035 |
| Mdck | - |
| Ppb | 101.67% |
| Vdss | 2.34 |
| Fu | 0.86% |
| Cyp1a2-inh | 0.556 |
| Cyp1a2-sub | 0.21 |
| Cyp2c19-inh | 0.793 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.526 |
| T12 | 0.011 |
| H-ht | 0.557 |
| Dili | 0.924 |
| Roa | 0.565 |
| Fdamdd | 0.811 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.079 |
| Bcf | 3.854 |
| Igc50 | 5.615 |
| Lc50 | 7.256 |
| Lc50dm | 6.344 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.046 |
| Nr-ahr | 0.937 |
| Nr-aromatase | 0.854 |
| Nr-er | 0.382 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.49 |
| Sr-are | 0.926 |
| Sr-atad5 | 0.561 |
| Sr-hse | 0.782 |
| Sr-mmp | 0.963 |
| Sr-p53 | 0.939 |
| Vol | 482.869 |
| Dense | 1.04 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.375 |
| Synth | 2.429 |
| Fsp3 | 0.308 |
| Mce-18 | 54.118 |
| Natural product-likeness | -0.894 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |