| General Information | |
|---|---|
| ZINC ID | ZINC000049783916 |
| Molecular Weight (Da) | 553 |
| SMILES | CC1(C)C[C@@H](NC(=O)c2ccccc2N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C29Cl3N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.405 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 37 |
| LogP | 7.2 |
| Activity (Ki) in nM | 346.737 |
| Polar Surface Area (PSA) | 77.24 |
| 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 | 1.025 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.36 |
| Xlogp3 | 7.75 |
| Wlogp | 7.67 |
| Mlogp | 5.25 |
| Silicos-it log p | 7.3 |
| Consensus log p | 6.47 |
| Esol log s | -8.3 |
| Esol solubility (mg/ml) | 0.00000277 |
| Esol solubility (mol/l) | 5.01E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.22 |
| Ali solubility (mg/ml) | 0.00000033 |
| Ali solubility (mol/l) | 6.09E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.93 |
| Silicos-it solubility (mg/ml) | 6.54E-10 |
| Silicos-it solubility (mol/l) | 1.18E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.17 |
| 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 | 4.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -8.094 |
| Logd | 4.926 |
| Logp | 7.582 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | 7.48E-06 |
| Ppb | 1.0161 |
| Vdss | 1.078 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.487 |
| Cyp1a2-sub | 0.25 |
| Cyp2c19-inh | 0.846 |
| Cyp2c19-sub | 0.063 |
| Cl | 4.055 |
| T12 | 0.009 |
| H-ht | 0.965 |
| Dili | 0.951 |
| Roa | 0.367 |
| Fdamdd | 0.964 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.121 |
| Bcf | 3.602 |
| Igc50 | 5.269 |
| Lc50 | 7.185 |
| Lc50dm | 6.332 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.075 |
| Nr-ahr | 0.97 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.465 |
| Nr-er-lbd | 0.613 |
| Nr-ppar-gamma | 0.942 |
| Sr-are | 0.934 |
| Sr-atad5 | 0.56 |
| Sr-hse | 0.729 |
| Sr-mmp | 0.944 |
| Sr-p53 | 0.936 |
| Vol | 529.288 |
| Dense | 1.041 |
| Flex | 0.167 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.252 |
| Synth | 3.147 |
| Fsp3 | 0.172 |
| Mce-18 | 98.471 |
| Natural product-likeness | -0.462 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |