| General Information | |
|---|---|
| ZINC ID | ZINC000058631712 |
| Molecular Weight (Da) | 584 |
| SMILES | CC(C)(Oc1ccc(C(F)(F)F)cn1)C(=O)NC(C)(C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 |
| Molecular Formula | C27Br1Cl1F3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.679 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 36 |
| LogP | 7.71 |
| Activity (Ki) in nM | 21.8776 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 0.993 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.36 |
| Xlogp3 | 7.62 |
| Wlogp | 8.75 |
| Mlogp | 5.57 |
| Silicos-it log p | 7.8 |
| Consensus log p | 6.82 |
| Esol log s | -7.97 |
| Esol solubility (mg/ml) | 0.00000625 |
| Esol solubility (mol/l) | 1.07E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.53 |
| Ali solubility (mg/ml) | 0.00000171 |
| Ali solubility (mol/l) | 2.92E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.97 |
| Silicos-it solubility (mg/ml) | 6.23E-09 |
| Silicos-it solubility (mol/l) | 1.07E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.45 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.872 |
| Logd | 4.616 |
| Logp | 7.185 |
| F (20%) | 0.003 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 100.38% |
| Vdss | 2.16 |
| Fu | 0.73% |
| Cyp1a2-inh | 0.195 |
| Cyp1a2-sub | 0.795 |
| Cyp2c19-inh | 0.78 |
| Cyp2c19-sub | 0.385 |
| Cl | 2.209 |
| T12 | 0.006 |
| H-ht | 0.877 |
| Dili | 0.955 |
| Roa | 0.438 |
| Fdamdd | 0.952 |
| Skinsen | 0.024 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.906 |
| Bcf | 2.341 |
| Igc50 | 4.876 |
| Lc50 | 6.883 |
| Lc50dm | 6.797 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.027 |
| Nr-aromatase | 0.146 |
| Nr-er | 0.544 |
| Nr-er-lbd | 0.057 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.509 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.735 |
| Sr-p53 | 0.038 |
| Vol | 515.785 |
| Dense | 1.129 |
| Flex | 0.526 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.297 |
| Synth | 3.335 |
| Fsp3 | 0.333 |
| Mce-18 | 52 |
| Natural product-likeness | -1.132 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |