| General Information | |
|---|---|
| ZINC ID | ZINC000095586308 |
| Molecular Weight (Da) | 415 |
| SMILES | CCN(CC)c1ccc(CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C24N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.601 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 5.735 |
| Activity (Ki) in nM | 18.197 |
| Polar Surface Area (PSA) | 49 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | - |
| Plasma protein binding | 1.0387907 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.86 |
| Xlogp3 | 5.6 |
| Wlogp | 6.29 |
| Mlogp | 3.79 |
| Silicos-it log p | 3.98 |
| Consensus log p | 4.71 |
| Esol log s | -5.72 |
| Esol solubility (mg/ml) | 0.000796 |
| Esol solubility (mol/l) | 0.00000192 |
| Esol class | Moderately |
| Ali log s | -6.39 |
| Ali solubility (mg/ml) | 0.000168 |
| Ali solubility (mol/l) | 0.0000004 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.23 |
| Silicos-it solubility (mg/ml) | 0.0000242 |
| Silicos-it solubility (mol/l) | 5.83E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.85 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.028 |
| Logd | 4.728 |
| Logp | 6.169 |
| F (20%) | 0.165 |
| F (30%) | 0.018 |
| Mdck | 1.09E-05 |
| Ppb | 0.9952 |
| Vdss | 0.72 |
| Fu | 0.0074 |
| Cyp1a2-inh | 0.248 |
| Cyp1a2-sub | 0.933 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.451 |
| Cl | 8.571 |
| T12 | 0.037 |
| H-ht | 0.917 |
| Dili | 0.978 |
| Roa | 0.151 |
| Fdamdd | 0.213 |
| Skinsen | 0.056 |
| Ec | 0.004 |
| Ei | 0.154 |
| Respiratory | 0.717 |
| Bcf | 1.93 |
| Igc50 | 5.159 |
| Lc50 | 5.837 |
| Lc50dm | 6.419 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.149 |
| Nr-aromatase | 0.979 |
| Nr-er | 0.504 |
| Nr-er-lbd | 0.133 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.815 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.779 |
| Sr-mmp | 0.9 |
| Sr-p53 | 0.06 |
| Vol | 440.255 |
| Dense | 0.941 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.583 |
| Synth | 2.185 |
| Fsp3 | 0.5 |
| Mce-18 | 44.333 |
| Natural product-likeness | -1.586 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |