| General Information | |
|---|---|
| ZINC ID | ZINC000095592362 |
| Molecular Weight (Da) | 421 |
| SMILES | Cc1ccc(S(=O)(=O)N(Cc2ccc(N3CCCCC3)cc2)c2ccccc2)cc1 |
| Molecular Formula | C25N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.011 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.673 |
| Activity (Ki) in nM | 309.03 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.09281063 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.31 |
| Xlogp3 | 5.45 |
| Wlogp | 5.93 |
| Mlogp | 4.05 |
| Silicos-it log p | 3.96 |
| Consensus log p | 4.54 |
| Esol log s | -5.93 |
| Esol solubility (mg/ml) | 4.95E-04 |
| Esol solubility (mol/l) | 1.18E-06 |
| Esol class | Moderately |
| Ali log s | -6.24 |
| Ali solubility (mg/ml) | 2.44E-04 |
| Ali solubility (mol/l) | 5.81E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.11 |
| Silicos-it solubility (mg/ml) | 3.25E-06 |
| Silicos-it solubility (mol/l) | 7.73E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| 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 | 2 |
| Synthetic accessibility | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.705 |
| Logd | 4.351 |
| Logp | 5.893 |
| F (20%) | 0.972 |
| F (30%) | 0.726 |
| Mdck | 1.21E-05 |
| Ppb | 0.9936 |
| Vdss | 0.735 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.149 |
| Cyp1a2-sub | 0.572 |
| Cyp2c19-inh | 0.863 |
| Cyp2c19-sub | 0.29 |
| Cl | 3.884 |
| T12 | 0.048 |
| H-ht | 0.745 |
| Dili | 0.985 |
| Roa | 0.446 |
| Fdamdd | 0.093 |
| Skinsen | 0.102 |
| Ec | 0.003 |
| Ei | 0.054 |
| Respiratory | 0.063 |
| Bcf | 1.298 |
| Igc50 | 4.964 |
| Lc50 | 5.485 |
| Lc50dm | 5.28 |
| Nr-ar | 0.122 |
| Nr-ar-lbd | 0.154 |
| Nr-ahr | 0.181 |
| Nr-aromatase | 0.61 |
| Nr-er | 0.648 |
| Nr-er-lbd | 0.058 |
| Nr-ppar-gamma | 0.18 |
| Sr-are | 0.877 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.034 |
| Sr-mmp | 0.863 |
| Sr-p53 | 0.047 |
| Vol | 441.085 |
| Dense | 0.953 |
| Flex | 26 |
| Nstereo | 0.231 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.537 |
| Fsp3 | 1.96 |
| Mce-18 | 0.28 |
| Natural product-likeness | 50.875 |
| Alarm nmr | -1.693 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |