| General Information | |
|---|---|
| ZINC ID | ZINC000095591312 |
| Molecular Weight (Da) | 466 |
| SMILES | CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 |
| Molecular Formula | C26N3O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.241 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 33 |
| LogP | 4.094 |
| Activity (Ki) in nM | 467.735 |
| Polar Surface Area (PSA) | 78.1 |
| 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 | 0.78430402 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.42 |
| Xlogp3 | 4.09 |
| Wlogp | 5.47 |
| Mlogp | 3.34 |
| Silicos-it log p | 3.47 |
| Consensus log p | 3.96 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 4.86E-03 |
| Esol solubility (mol/l) | 1.04E-05 |
| Esol class | Moderately |
| Ali log s | -5.44 |
| Ali solubility (mg/ml) | 1.71E-03 |
| Ali solubility (mol/l) | 3.67E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.67 |
| Silicos-it solubility (mg/ml) | 9.98E-07 |
| Silicos-it solubility (mol/l) | 2.14E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.24 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.653 |
| Logd | 3.779 |
| Logp | 4.544 |
| F (20%) | 0.069 |
| F (30%) | 0.023 |
| Mdck | 1.84E-05 |
| Ppb | 0.9842 |
| Vdss | 0.618 |
| Fu | 0.0094 |
| Cyp1a2-inh | 0.251 |
| Cyp1a2-sub | 0.62 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.219 |
| Cl | 8.895 |
| T12 | 0.138 |
| H-ht | 0.915 |
| Dili | 0.989 |
| Roa | 0.116 |
| Fdamdd | 0.169 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.539 |
| Bcf | 1.101 |
| Igc50 | 4.451 |
| Lc50 | 5.523 |
| Lc50dm | 6.008 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.7 |
| Nr-aromatase | 0.942 |
| Nr-er | 0.373 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.804 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.208 |
| Vol | 484.088 |
| Dense | 0.961 |
| Flex | 21 |
| Nstereo | 0.524 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 6 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.463 |
| Fsp3 | 2.115 |
| Mce-18 | 0.269 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.555 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |