| General Information | |
|---|---|
| ZINC ID | ZINC000049036700 |
| Molecular Weight (Da) | 519 |
| SMILES | C[C@@H](O)NC(=O)[C@H]1CC(C)(C)N(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21 |
| Molecular Formula | C26Cl3N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.827 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 6.339 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 65.46 |
| 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 | 0.998 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.09 |
| Xlogp3 | 6.32 |
| Wlogp | 6.15 |
| Mlogp | 4.76 |
| Silicos-it log p | 6.23 |
| Consensus log p | 5.51 |
| Esol log s | -7.1 |
| Esol solubility (mg/ml) | 0.0000412 |
| Esol solubility (mol/l) | 7.94E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.48 |
| Ali solubility (mg/ml) | 0.000017 |
| Ali solubility (mol/l) | 3.28E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.65 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.22E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.98 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.78 |
| Logd | 4.278 |
| Logp | 6.317 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 7.72E-06 |
| Ppb | 1.002 |
| Vdss | 0.669 |
| Fu | 0.0092 |
| Cyp1a2-inh | 0.395 |
| Cyp1a2-sub | 0.935 |
| Cyp2c19-inh | 0.837 |
| Cyp2c19-sub | 0.442 |
| Cl | 4.524 |
| T12 | 0.031 |
| H-ht | 0.603 |
| Dili | 0.675 |
| Roa | 0.138 |
| Fdamdd | 0.917 |
| Skinsen | 0.024 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.033 |
| Bcf | 3.938 |
| Igc50 | 5.223 |
| Lc50 | 6.911 |
| Lc50dm | 6.493 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.627 |
| Nr-aromatase | 0.905 |
| Nr-er | 0.729 |
| Nr-er-lbd | 0.106 |
| Nr-ppar-gamma | 0.949 |
| Sr-are | 0.873 |
| Sr-atad5 | 0.053 |
| Sr-hse | 0.809 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.963 |
| Vol | 493.866 |
| Dense | 1.047 |
| Flex | 0.208 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.385 |
| Synth | 3.664 |
| Fsp3 | 0.308 |
| Mce-18 | 88.941 |
| Natural product-likeness | -0.512 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |