| General Information | |
|---|---|
| ZINC ID | ZINC000049784368 |
| Molecular Weight (Da) | 568 |
| SMILES | CC1(C)C[C@@H](NC(=O)c2n[nH]c3c2CCC3)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C29Cl3N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 151.159 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 38 |
| LogP | 7.413 |
| Activity (Ki) in nM | 1.4125 |
| Polar Surface Area (PSA) | 79.9 |
| 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 | 0.957 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.03 |
| Xlogp3 | 7.2 |
| Wlogp | 7.3 |
| Mlogp | 5.02 |
| Silicos-it log p | 8.07 |
| Consensus log p | 6.32 |
| Esol log s | -8.01 |
| Esol solubility (mg/ml) | 0.00000549 |
| Esol solubility (mol/l) | 9.66E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.7 |
| Ali solubility (mg/ml) | 0.00000113 |
| Ali solubility (mol/l) | 1.99E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.94 |
| Silicos-it solubility (mg/ml) | 6.60E-10 |
| Silicos-it solubility (mol/l) | 1.16E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| 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 | 2 |
| Synthetic accessibility | 4.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -8.293 |
| Logd | 5.328 |
| Logp | 8.106 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 101.16% |
| Vdss | 2.023 |
| Fu | 1.63% |
| Cyp1a2-inh | 0.598 |
| Cyp1a2-sub | 0.551 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.059 |
| Cl | 2.645 |
| T12 | 0.01 |
| H-ht | 0.937 |
| Dili | 0.952 |
| Roa | 0.596 |
| Fdamdd | 0.976 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.383 |
| Bcf | 2.824 |
| Igc50 | 5.085 |
| Lc50 | 7.089 |
| Lc50dm | 5.933 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.06 |
| Nr-ahr | 0.868 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.35 |
| Nr-er-lbd | 0.657 |
| Nr-ppar-gamma | 0.973 |
| Sr-are | 0.901 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.554 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.928 |
| Vol | 534.364 |
| Dense | 1.059 |
| Flex | 0.152 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.266 |
| Synth | 3.551 |
| Fsp3 | 0.276 |
| Mce-18 | 116.351 |
| Natural product-likeness | -0.707 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |