| General Information | |
|---|---|
| ZINC ID | ZINC000049035102 |
| Molecular Weight (Da) | 434 |
| SMILES | CC1(C)C[C@@H](N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C22Cl3N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.088 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 6.261 |
| Activity (Ki) in nM | 109.648 |
| Polar Surface Area (PSA) | 48.14 |
| 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 | 0.82612597 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.7 |
| Xlogp3 | 5.97 |
| Wlogp | 6.61 |
| Mlogp | 4.91 |
| Silicos-it log p | 6.58 |
| Consensus log p | 5.55 |
| Esol log s | -6.63 |
| Esol solubility (mg/ml) | 0.000101 |
| Esol solubility (mol/l) | 0.00000023 |
| Esol class | Poorly sol |
| Ali log s | -6.76 |
| Ali solubility (mg/ml) | 0.0000759 |
| Ali solubility (mol/l) | 0.00000017 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.54 |
| Silicos-it solubility (mg/ml) | 0.00000012 |
| Silicos-it solubility (mol/l) | 2.87E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.71 |
| 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 | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.51 |
| Logd | 4.64 |
| Logp | 6.825 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 100.50% |
| Vdss | 1.36 |
| Fu | 1.08% |
| Cyp1a2-inh | 0.76 |
| Cyp1a2-sub | 0.801 |
| Cyp2c19-inh | 0.672 |
| Cyp2c19-sub | 0.075 |
| Cl | 5.082 |
| T12 | 0.043 |
| H-ht | 0.805 |
| Dili | 0.927 |
| Roa | 0.278 |
| Fdamdd | 0.904 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.095 |
| Bcf | 4.3 |
| Igc50 | 5.27 |
| Lc50 | 7.209 |
| Lc50dm | 6.748 |
| Nr-ar | 0.08 |
| Nr-ar-lbd | 0.075 |
| Nr-ahr | 0.9 |
| Nr-aromatase | 0.864 |
| Nr-er | 0.359 |
| Nr-er-lbd | 0.259 |
| Nr-ppar-gamma | 0.266 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.037 |
| Sr-hse | 0.193 |
| Sr-mmp | 0.944 |
| Sr-p53 | 0.904 |
| Vol | 407.531 |
| Dense | 1.06 |
| Flex | 0.087 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.476 |
| Synth | 3.087 |
| Fsp3 | 0.227 |
| Mce-18 | 80.556 |
| Natural product-likeness | -0.13 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |