| General Information | |
|---|---|
| ZINC ID | ZINC000095583561 |
| Molecular Weight (Da) | 441 |
| SMILES | CCN(CC)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 |
| Molecular Formula | C25Cl2N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.906 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 6.627 |
| Activity (Ki) in nM | 134.896 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 0.86477339 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.43 |
| Xlogp3 | 6.48 |
| Wlogp | 6.46 |
| Mlogp | 5.63 |
| Silicos-it log p | 6.14 |
| Consensus log p | 5.83 |
| Esol log s | -6.51 |
| Esol solubility (mg/ml) | 1.37E-04 |
| Esol solubility (mol/l) | 3.10E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.77 |
| Ali solubility (mg/ml) | 7.50E-05 |
| Ali solubility (mol/l) | 1.70E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.56 |
| Silicos-it solubility (mg/ml) | 1.21E-07 |
| Silicos-it solubility (mol/l) | 2.74E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| 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 | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.618 |
| Logd | 4.57 |
| Logp | 6.494 |
| F (20%) | 0.006 |
| F (30%) | 0.003 |
| Mdck | 7.04E-06 |
| Ppb | 0.9981 |
| Vdss | 0.724 |
| Fu | 0.0074 |
| Cyp1a2-inh | 0.527 |
| Cyp1a2-sub | 0.817 |
| Cyp2c19-inh | 0.849 |
| Cyp2c19-sub | 0.066 |
| Cl | 8.867 |
| T12 | 0.087 |
| H-ht | 0.047 |
| Dili | 0.956 |
| Roa | 0.561 |
| Fdamdd | 0.267 |
| Skinsen | 0.767 |
| Ec | 0.003 |
| Ei | 0.075 |
| Respiratory | 0.39 |
| Bcf | 3.49 |
| Igc50 | 5.125 |
| Lc50 | 6.464 |
| Lc50dm | 6.858 |
| Nr-ar | 0.464 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.523 |
| Nr-aromatase | 0.953 |
| Nr-er | 0.654 |
| Nr-er-lbd | 0.21 |
| Nr-ppar-gamma | 0.929 |
| Sr-are | 0.923 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.575 |
| Sr-mmp | 0.926 |
| Sr-p53 | 0.872 |
| Vol | 450.128 |
| Dense | 0.978 |
| Flex | 19 |
| Nstereo | 0.474 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.393 |
| Fsp3 | 2.085 |
| Mce-18 | 0.24 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.371 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |