| General Information | |
|---|---|
| ZINC ID | ZINC000035079394 |
| Molecular Weight (Da) | 458 |
| SMILES | C[C@H](NC(=O)C(C)(C)Oc1cc(F)cc(F)c1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1 |
| Molecular Formula | C26Cl1F2N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.721 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 6.835 |
| Activity (Ki) in nM | 199.526 |
| 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 | 1.081 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.16 |
| Xlogp3 | 6.79 |
| Wlogp | 7.15 |
| Mlogp | 5.83 |
| Silicos-it log p | 7.17 |
| Consensus log p | 6.22 |
| Esol log s | -6.78 |
| Esol solubility (mg/ml) | 0.0000761 |
| Esol solubility (mol/l) | 0.00000016 |
| Esol class | Poorly sol |
| Ali log s | -7.4 |
| Ali solubility (mg/ml) | 0.0000181 |
| Ali solubility (mol/l) | 3.96E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.93 |
| Silicos-it solubility (mg/ml) | 5.43E-08 |
| Silicos-it solubility (mol/l) | 1.19E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.27 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.494 |
| Logd | 4.367 |
| Logp | 6.298 |
| F (20%) | 0.002 |
| F (30%) | 0.047 |
| Mdck | 1.46E-05 |
| Ppb | 1.0112 |
| Vdss | 1.621 |
| Fu | 0.0102 |
| Cyp1a2-inh | 0.294 |
| Cyp1a2-sub | 0.872 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.094 |
| Cl | 5.426 |
| T12 | 0.017 |
| H-ht | 0.907 |
| Dili | 0.894 |
| Roa | 0.033 |
| Fdamdd | 0.868 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.464 |
| Bcf | 2.353 |
| Igc50 | 4.416 |
| Lc50 | 5.19 |
| Lc50dm | 6.642 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.007 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.375 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.033 |
| Sr-are | 0.49 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.644 |
| Sr-p53 | 0.005 |
| Vol | 462.142 |
| Dense | 0.989 |
| 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 | 0.43 |
| Synth | 3.095 |
| Fsp3 | 0.269 |
| Mce-18 | 42 |
| Natural product-likeness | -0.776 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |