| General Information | |
|---|---|
| ZINC ID | ZINC000028334045 |
| Molecular Weight (Da) | 468 |
| SMILES | O=C(NCc1ccccc1)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1 |
| Molecular Formula | C25Cl3N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.934 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 7.358 |
| Activity (Ki) in nM | 30.903 |
| Polar Surface Area (PSA) | 41.99 |
| 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 | 1.104 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.04 |
| Ilogp | 4.38 |
| Xlogp3 | 7.13 |
| Wlogp | 7.15 |
| Mlogp | 5.22 |
| Silicos-it log p | 7.49 |
| Consensus log p | 6.27 |
| Esol log s | -7.41 |
| Esol solubility (mg/ml) | 0.0000182 |
| Esol solubility (mol/l) | 0.00000003 |
| Esol class | Poorly sol |
| Ali log s | -7.83 |
| Ali solubility (mg/ml) | 0.00000689 |
| Ali solubility (mol/l) | 1.47E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.69 |
| Silicos-it solubility (mg/ml) | 9.64E-10 |
| Silicos-it solubility (mol/l) | 2.06E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.09 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.445 |
| Logd | 4.462 |
| Logp | 6.812 |
| F (20%) | 0.511 |
| F (30%) | 0.748 |
| Mdck | - |
| Ppb | 101.84% |
| Vdss | 0.92 |
| Fu | 1.06% |
| Cyp1a2-inh | 0.875 |
| Cyp1a2-sub | 0.178 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.056 |
| Cl | 4.264 |
| T12 | 0.02 |
| H-ht | 0.251 |
| Dili | 0.903 |
| Roa | 0.368 |
| Fdamdd | 0.333 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.029 |
| Bcf | 3.932 |
| Igc50 | 5.313 |
| Lc50 | 6.904 |
| Lc50dm | 6.203 |
| Nr-ar | 0.103 |
| Nr-ar-lbd | 0.048 |
| Nr-ahr | 0.774 |
| Nr-aromatase | 0.739 |
| Nr-er | 0.778 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.894 |
| Sr-are | 0.926 |
| Sr-atad5 | 0.83 |
| Sr-hse | 0.111 |
| Sr-mmp | 0.914 |
| Sr-p53 | 0.895 |
| Vol | 448.873 |
| Dense | 1.038 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.334 |
| Synth | 2.038 |
| Fsp3 | 0.04 |
| Mce-18 | 22 |
| Natural product-likeness | -1.158 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |