| General Information | |
|---|---|
| ZINC ID | ZINC000049112763 |
| Molecular Weight (Da) | 488 |
| SMILES | O=C1CC2(CCS(=O)(=O)CC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21 |
| Molecular Formula | C24Cl2N1O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.119 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 32 |
| LogP | 5.099 |
| Activity (Ki) in nM | 4073.803 |
| Polar Surface Area (PSA) | 81.71 |
| 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 | 1.125 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.07 |
| Xlogp3 | 4.93 |
| Wlogp | 6.72 |
| Mlogp | 3.76 |
| Silicos-it log p | 5.96 |
| Consensus log p | 4.89 |
| Esol log s | -6.26 |
| Esol solubility (mg/ml) | 0.00027 |
| Esol solubility (mol/l) | 0.00000055 |
| Esol class | Poorly sol |
| Ali log s | -6.38 |
| Ali solubility (mg/ml) | 0.000202 |
| Ali solubility (mol/l) | 0.00000041 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.61 |
| Silicos-it solubility (mg/ml) | 0.00000012 |
| Silicos-it solubility (mol/l) | 2.47E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.881 |
| Logd | 3.545 |
| Logp | 4.592 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | 1.47E-05 |
| Ppb | 0.9837 |
| Vdss | 0.568 |
| Fu | 0.0132 |
| Cyp1a2-inh | 0.851 |
| Cyp1a2-sub | 0.453 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.068 |
| Cl | 5.902 |
| T12 | 0.019 |
| H-ht | 0.901 |
| Dili | 0.964 |
| Roa | 0.038 |
| Fdamdd | 0.21 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.326 |
| Bcf | 1.578 |
| Igc50 | 5 |
| Lc50 | 6.946 |
| Lc50dm | 5.986 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.624 |
| Nr-ahr | 0.893 |
| Nr-aromatase | 0.861 |
| Nr-er | 0.528 |
| Nr-er-lbd | 0.565 |
| Nr-ppar-gamma | 0.745 |
| Sr-are | 0.943 |
| Sr-atad5 | 0.858 |
| Sr-hse | 0.757 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.968 |
| Vol | 449.602 |
| Dense | 1.083 |
| Flex | 0.062 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.467 |
| Synth | 3.332 |
| Fsp3 | 0.25 |
| Mce-18 | 102 |
| Natural product-likeness | -0.683 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |