| General Information | |
|---|---|
| ZINC ID | ZINC000035079393 |
| Molecular Weight (Da) | 422 |
| SMILES | C[C@H](NC(=O)C(C)(C)Oc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1 |
| Molecular Formula | C26Cl1N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.289 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 6.424 |
| Activity (Ki) in nM | 446.684 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 1.123 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.88 |
| Xlogp3 | 6.59 |
| Wlogp | 6.03 |
| Mlogp | 5.09 |
| Silicos-it log p | 6.31 |
| Consensus log p | 5.58 |
| Esol log s | -6.46 |
| Esol solubility (mg/ml) | 0.000147 |
| Esol solubility (mol/l) | 0.00000034 |
| Esol class | Poorly sol |
| Ali log s | -7.19 |
| Ali solubility (mg/ml) | 0.000027 |
| Ali solubility (mol/l) | 6.39E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.4 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.96E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.2 |
| 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 | 3 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.195 |
| Logd | 4.327 |
| Logp | 6.021 |
| F (20%) | 0.88 |
| F (30%) | 0.004 |
| Mdck | 1.28E-05 |
| Ppb | 0.9968 |
| Vdss | 1.381 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.435 |
| Cyp1a2-sub | 0.86 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.159 |
| Cl | 5.063 |
| T12 | 0.043 |
| H-ht | 0.933 |
| Dili | 0.937 |
| Roa | 0.058 |
| Fdamdd | 0.391 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.238 |
| Bcf | 1.784 |
| Igc50 | 4.305 |
| Lc50 | 5.038 |
| Lc50dm | 5.179 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.594 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.104 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.646 |
| Sr-p53 | 0.005 |
| Vol | 450.006 |
| Dense | 0.936 |
| Flex | 0.474 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.482 |
| Synth | 2.843 |
| Fsp3 | 0.269 |
| Mce-18 | 38 |
| Natural product-likeness | -0.581 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |