| General Information | |
|---|---|
| ZINC ID | ZINC000013676240 |
| Molecular Weight (Da) | 406 |
| SMILES | O=C(Nc1ccc(Cl)cc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |
| Molecular Formula | C20Cl3N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.804 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 6.802 |
| Activity (Ki) in nM | 1047.13 |
| Polar Surface Area (PSA) | 41.13 |
| 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 | 1.06729722 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.97 |
| Xlogp3 | 6 |
| Wlogp | 6.04 |
| Mlogp | 5.62 |
| Silicos-it log p | 5.39 |
| Consensus log p | 5.4 |
| Esol log s | -6.25 |
| Esol solubility (mg/ml) | 0.000227 |
| Esol solubility (mol/l) | 0.00000056 |
| Esol class | Poorly sol |
| Ali log s | -6.64 |
| Ali solubility (mg/ml) | 0.0000927 |
| Ali solubility (mol/l) | 0.00000022 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.3 |
| Silicos-it solubility (mg/ml) | 0.0000002 |
| Silicos-it solubility (mol/l) | 5.05E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.51 |
| 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 | 2.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.479 |
| Logd | 4.161 |
| Logp | 6.303 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 99.96% |
| Vdss | 1.525 |
| Fu | 0.96% |
| Cyp1a2-inh | 0.586 |
| Cyp1a2-sub | 0.765 |
| Cyp2c19-inh | 0.885 |
| Cyp2c19-sub | 0.106 |
| Cl | 2.058 |
| T12 | 0.021 |
| H-ht | 0.05 |
| Dili | 0.955 |
| Roa | 0.062 |
| Fdamdd | 0.758 |
| Skinsen | 0.145 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.012 |
| Bcf | 2.589 |
| Igc50 | 4.95 |
| Lc50 | 5.658 |
| Lc50dm | 7.085 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.323 |
| Nr-aromatase | 0.043 |
| Nr-er | 0.449 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.429 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.857 |
| Vol | 378.859 |
| Dense | 1.066 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.507 |
| Synth | 1.804 |
| Fsp3 | 0.05 |
| Mce-18 | 17 |
| Natural product-likeness | -1.29 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |