| General Information | |
|---|---|
| ZINC ID | ZINC000045260982 |
| Molecular Weight (Da) | 515 |
| SMILES | C[C@H](NC(C)(C)C(=O)Nc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C27Cl1F3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.106 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 36 |
| LogP | 6.183 |
| Activity (Ki) in nM | 1737.801 |
| Polar Surface Area (PSA) | 77.81 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.06985044 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.48 |
| Xlogp3 | 5.92 |
| Wlogp | 7.31 |
| Mlogp | 4.11 |
| Silicos-it log p | 6.61 |
| Consensus log p | 5.49 |
| Esol log s | -6.47 |
| Esol solubility (mg/ml) | 0.000174 |
| Esol solubility (mol/l) | 0.00000033 |
| Esol class | Poorly sol |
| Ali log s | -7.33 |
| Ali solubility (mg/ml) | 0.0000242 |
| Ali solubility (mol/l) | 4.69E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.22 |
| Silicos-it solubility (mg/ml) | 3.13E-08 |
| Silicos-it solubility (mol/l) | 6.08E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.24 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.101 |
| Logd | 4.444 |
| Logp | 5.729 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 9.22E-06 |
| Ppb | 0.9728 |
| Vdss | 1.458 |
| Fu | 0.0089 |
| Cyp1a2-inh | 0.476 |
| Cyp1a2-sub | 0.937 |
| Cyp2c19-inh | 0.897 |
| Cyp2c19-sub | 0.64 |
| Cl | 6.88 |
| T12 | 0.026 |
| H-ht | 0.937 |
| Dili | 0.044 |
| Roa | 0.946 |
| Fdamdd | 0.975 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.925 |
| Bcf | 1.835 |
| Igc50 | 4.103 |
| Lc50 | 5.49 |
| Lc50dm | 6.356 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.033 |
| Nr-aromatase | 0.472 |
| Nr-er | 0.472 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.499 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.551 |
| Sr-p53 | 0.017 |
| Vol | 504.432 |
| Dense | 1.019 |
| Flex | 0.429 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 1 |
| Qed | 0.42 |
| Synth | 4.001 |
| Fsp3 | 0.296 |
| Mce-18 | 48 |
| Natural product-likeness | -1.087 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |