| General Information | |
|---|---|
| ZINC ID | ZINC000095583634 |
| Molecular Weight (Da) | 421 |
| SMILES | CCN(CC)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 |
| Molecular Formula | C26Cl1N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.142 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 6.449 |
| Activity (Ki) in nM | 107.152 |
| 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 | 0.97 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.39 |
| Xlogp3 | 6.22 |
| Wlogp | 6.12 |
| Mlogp | 5.36 |
| Silicos-it log p | 6.03 |
| Consensus log p | 5.62 |
| Esol log s | -6.22 |
| Esol solubility (mg/ml) | 0.000254 |
| Esol solubility (mol/l) | 0.0000006 |
| Esol class | Poorly sol |
| Ali log s | -6.5 |
| Ali solubility (mg/ml) | 0.000133 |
| Ali solubility (mol/l) | 0.00000031 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.35 |
| Silicos-it solubility (mg/ml) | 0.00000018 |
| Silicos-it solubility (mol/l) | 4.45E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.45 |
| 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 | 2.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.298 |
| Logd | 4.65 |
| Logp | 6.354 |
| F (20%) | 0.009 |
| F (30%) | 0.005 |
| Mdck | 9.65E-06 |
| Ppb | 0.9946 |
| Vdss | 0.698 |
| Fu | 0.0081 |
| Cyp1a2-inh | 0.341 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.11 |
| Cl | 10.139 |
| T12 | 0.1 |
| H-ht | 0.052 |
| Dili | 0.951 |
| Roa | 0.358 |
| Fdamdd | 0.234 |
| Skinsen | 0.817 |
| Ec | 0.003 |
| Ei | 0.08 |
| Respiratory | 0.679 |
| Bcf | 3.268 |
| Igc50 | 5.047 |
| Lc50 | 6.179 |
| Lc50dm | 6.776 |
| Nr-ar | 0.485 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.406 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.689 |
| Nr-er-lbd | 0.217 |
| Nr-ppar-gamma | 0.89 |
| Sr-are | 0.902 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.439 |
| Sr-mmp | 0.87 |
| Sr-p53 | 0.82 |
| Vol | 452.213 |
| Dense | 0.929 |
| Flex | 0.474 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.428 |
| Synth | 2.074 |
| Fsp3 | 0.269 |
| Mce-18 | 18 |
| Natural product-likeness | -1.503 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |