| General Information | |
|---|---|
| ZINC ID | ZINC000029054246 |
| Molecular Weight (Da) | 402 |
| SMILES | O=C(CC(c1ccccc1)c1ccccc1)N1CC=C(c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C26Cl1N1O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.512 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 5.77 |
| Activity (Ki) in nM | 1513.56 |
| Polar Surface Area (PSA) | 20.31 |
| 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 | 1.0243721 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.19 |
| Ilogp | 4.03 |
| Xlogp3 | 5.56 |
| Wlogp | 5.8 |
| Mlogp | 5.24 |
| Silicos-it log p | 6.22 |
| Consensus log p | 5.37 |
| Esol log s | -5.9 |
| Esol solubility (mg/ml) | 0.000508 |
| Esol solubility (mol/l) | 0.00000126 |
| Esol class | Moderately |
| Ali log s | -5.75 |
| Ali solubility (mg/ml) | 0.000719 |
| Ali solubility (mol/l) | 0.00000179 |
| Ali class | Moderately |
| Silicos-it logsw | -8.84 |
| Silicos-it solubility (mg/ml) | 0.00000057 |
| Silicos-it solubility (mol/l) | 1.43E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | -6.135 |
| Logd | 4.366 |
| Logp | 5.901 |
| F (20%) | 0.355 |
| F (30%) | 0.023 |
| Mdck | - |
| Ppb | 97.39% |
| Vdss | 0.906 |
| Fu | 1.00% |
| Cyp1a2-inh | 0.357 |
| Cyp1a2-sub | 0.914 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.086 |
| Cl | 4.875 |
| T12 | 0.047 |
| H-ht | 0.514 |
| Dili | 0.042 |
| Roa | 0.238 |
| Fdamdd | 0.88 |
| Skinsen | 0.924 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.044 |
| Bcf | 2.879 |
| Igc50 | 4.499 |
| Lc50 | 4.762 |
| Lc50dm | 5.586 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.05 |
| Nr-ahr | 0.115 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.493 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.765 |
| Sr-atad5 | 0.029 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.447 |
| Sr-p53 | 0.056 |
| Vol | 430.023 |
| Dense | 0.933 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.5 |
| Synth | 2.126 |
| Fsp3 | 0.192 |
| Mce-18 | 43.871 |
| Natural product-likeness | -0.805 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |