| General Information | |
|---|---|
| ZINC ID | ZINC000040918951 |
| Molecular Weight (Da) | 414 |
| SMILES | O=C(Cc1ccccn1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 |
| Molecular Formula | C17Cl2N3O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.133 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 2.47 |
| Activity (Ki) in nM | 39.8107 |
| Polar Surface Area (PSA) | 78.96 |
| 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 | 0.912 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 3 |
| Xlogp3 | 2.16 |
| Wlogp | 2.78 |
| Mlogp | 1.66 |
| Silicos-it log p | 2.36 |
| Consensus log p | 2.39 |
| Esol log s | -3.78 |
| Esol solubility (mg/ml) | 0.0686 |
| Esol solubility (mol/l) | 0.000166 |
| Esol class | Soluble |
| Ali log s | -3.45 |
| Ali solubility (mg/ml) | 0.147 |
| Ali solubility (mol/l) | 0.000354 |
| Ali class | Soluble |
| Silicos-it logsw | -5.74 |
| Silicos-it solubility (mg/ml) | 0.000747 |
| Silicos-it solubility (mol/l) | 0.0000018 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.29 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.473 |
| Logd | 3.058 |
| Logp | 2.648 |
| F (20%) | 0.001 |
| F (30%) | 0.025 |
| Mdck | - |
| Ppb | 95.20% |
| Vdss | 1.087 |
| Fu | 4.54% |
| Cyp1a2-inh | 0.282 |
| Cyp1a2-sub | 0.194 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.778 |
| Cl | 7.061 |
| T12 | 0.22 |
| H-ht | 0.93 |
| Dili | 0.984 |
| Roa | 0.113 |
| Fdamdd | 0.355 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.052 |
| Bcf | 0.551 |
| Igc50 | 2.57 |
| Lc50 | 3.258 |
| Lc50dm | 3.499 |
| Nr-ar | 0.508 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.062 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.247 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.674 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.193 |
| Sr-p53 | 0.014 |
| Vol | 366.756 |
| Dense | 1.126 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.771 |
| Synth | 2.172 |
| Fsp3 | 0.294 |
| Mce-18 | 44.909 |
| Natural product-likeness | -2.131 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |