| General Information | |
|---|---|
| ZINC ID | ZINC000095588594 |
| Molecular Weight (Da) | 437 |
| SMILES | COc1ccc(S(=O)(=O)N(Cc2ccc(N3CCCCC3)cc2)c2ccccc2)cc1 |
| Molecular Formula | C25N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.433 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 5.17 |
| Activity (Ki) in nM | 32.359 |
| Polar Surface Area (PSA) | 58.23 |
| 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 | 0.88925528 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.74 |
| Xlogp3 | 5.06 |
| Wlogp | 5.63 |
| Mlogp | 3.49 |
| Silicos-it log p | 3.5 |
| Consensus log p | 4.28 |
| Esol log s | -5.7 |
| Esol solubility (mg/ml) | 0.000867 |
| Esol solubility (mol/l) | 0.00000199 |
| Esol class | Moderately |
| Ali log s | -6.02 |
| Ali solubility (mg/ml) | 0.000412 |
| Ali solubility (mol/l) | 0.00000094 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.84 |
| Silicos-it solubility (mg/ml) | 0.00000634 |
| Silicos-it solubility (mol/l) | 1.45E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.37 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.462 |
| Logd | 4.05 |
| Logp | 5.509 |
| F (20%) | 0.93 |
| F (30%) | 0.758 |
| Mdck | 1.42E-05 |
| Ppb | 0.992 |
| Vdss | 0.757 |
| Fu | 0.007 |
| Cyp1a2-inh | 0.161 |
| Cyp1a2-sub | 0.758 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.294 |
| Cl | 4.344 |
| T12 | 0.058 |
| H-ht | 0.822 |
| Dili | 0.984 |
| Roa | 0.375 |
| Fdamdd | 0.111 |
| Skinsen | 0.136 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.095 |
| Bcf | 1.261 |
| Igc50 | 4.965 |
| Lc50 | 5.546 |
| Lc50dm | 5.853 |
| Nr-ar | 0.547 |
| Nr-ar-lbd | 0.406 |
| Nr-ahr | 0.17 |
| Nr-aromatase | 0.708 |
| Nr-er | 0.691 |
| Nr-er-lbd | 0.201 |
| Nr-ppar-gamma | 0.056 |
| Sr-are | 0.886 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.852 |
| Sr-p53 | 0.111 |
| Vol | 449.875 |
| Dense | 0.97 |
| Flex | 0.269 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.518 |
| Synth | 1.978 |
| Fsp3 | 0.28 |
| Mce-18 | 50.875 |
| Natural product-likeness | -1.557 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |