| General Information | |
|---|---|
| ZINC ID | ZINC000028330856 |
| Molecular Weight (Da) | 477 |
| SMILES | CN(C(=O)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1C)C1CCCCC1 |
| Molecular Formula | C24Cl3N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.782 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 7.307 |
| Activity (Ki) in nM | 70.7946 |
| Polar Surface Area (PSA) | 38.13 |
| 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 | 1.067 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.58 |
| Xlogp3 | 6.82 |
| Wlogp | 7.12 |
| Mlogp | 4.83 |
| Silicos-it log p | 6.13 |
| Consensus log p | 5.9 |
| Esol log s | -7.17 |
| Esol solubility (mg/ml) | 0.0000323 |
| Esol solubility (mol/l) | 6.78E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.43 |
| Ali solubility (mg/ml) | 0.0000178 |
| Ali solubility (mol/l) | 3.72E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.63 |
| Silicos-it solubility (mg/ml) | 0.0000011 |
| Silicos-it solubility (mol/l) | 2.32E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.37 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.197 |
| Logd | 4.831 |
| Logp | 6.604 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 99.29% |
| Vdss | 1.36 |
| Fu | 0.93% |
| Cyp1a2-inh | 0.694 |
| Cyp1a2-sub | 0.791 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.142 |
| Cl | 5.204 |
| T12 | 0.017 |
| H-ht | 0.62 |
| Dili | 0.938 |
| Roa | 0.546 |
| Fdamdd | 0.21 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.082 |
| Bcf | 3.891 |
| Igc50 | 5.287 |
| Lc50 | 6.722 |
| Lc50dm | 6.122 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.199 |
| Nr-aromatase | 0.711 |
| Nr-er | 0.433 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.029 |
| Sr-are | 0.837 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.867 |
| Sr-p53 | 0.879 |
| Vol | 453.12 |
| Dense | 1.049 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.402 |
| Synth | 2.57 |
| Fsp3 | 0.333 |
| Mce-18 | 57 |
| Natural product-likeness | -1.119 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |