| General Information | |
|---|---|
| ZINC ID | ZINC000095584627 |
| Molecular Weight (Da) | 431 |
| SMILES | CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1cccc(C)c1 |
| Molecular Formula | C25N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.264 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 30 |
| LogP | 6.574 |
| Activity (Ki) in nM | 2290.868 |
| 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 | 0.87315124 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.26 |
| Xlogp3 | 6.66 |
| Wlogp | 6.93 |
| Mlogp | 4.39 |
| Silicos-it log p | 5.2 |
| Consensus log p | 5.49 |
| Esol log s | -6.14 |
| Esol solubility (mg/ml) | 3.09E-04 |
| Esol solubility (mol/l) | 7.18E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.49 |
| Ali solubility (mg/ml) | 1.39E-05 |
| Ali solubility (mol/l) | 3.23E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.6 |
| Silicos-it solubility (mg/ml) | 1.09E-06 |
| Silicos-it solubility (mol/l) | 2.52E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.2 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| 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 | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.188 |
| Logd | 5.045 |
| Logp | 6.803 |
| F (20%) | 0.885 |
| F (30%) | 0.909 |
| Mdck | 9.06E-06 |
| Ppb | 0.9948 |
| Vdss | 0.912 |
| Fu | 0.0083 |
| Cyp1a2-inh | 0.323 |
| Cyp1a2-sub | 0.913 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.248 |
| Cl | 9.857 |
| T12 | 0.039 |
| H-ht | 0.44 |
| Dili | 0.979 |
| Roa | 0.134 |
| Fdamdd | 0.259 |
| Skinsen | 0.052 |
| Ec | 0.005 |
| Ei | 0.285 |
| Respiratory | 0.66 |
| Bcf | 1.68 |
| Igc50 | 5.304 |
| Lc50 | 6.063 |
| Lc50dm | 6.363 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.202 |
| Nr-aromatase | 0.978 |
| Nr-er | 0.497 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.818 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.772 |
| Sr-mmp | 0.928 |
| Sr-p53 | 0.026 |
| Vol | 466.107 |
| Dense | 0.923 |
| Flex | 14 |
| Nstereo | 0.929 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.366 |
| Fsp3 | 2.204 |
| Mce-18 | 0.52 |
| Natural product-likeness | 15 |
| Alarm nmr | -1.561 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |