| General Information | |
|---|---|
| ZINC ID | ZINC000095588165 |
| Molecular Weight (Da) | 373 |
| SMILES | C=CCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C)cc1 |
| Molecular Formula | C21N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.75 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 26 |
| LogP | 4.493 |
| Activity (Ki) in nM | 1258.93 |
| 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 | 1.04154133 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.76 |
| Xlogp3 | 4.43 |
| Wlogp | 5.15 |
| Mlogp | 3.47 |
| Silicos-it log p | 3.55 |
| Consensus log p | 4.07 |
| Esol log s | -4.69 |
| Esol solubility (mg/ml) | 0.00764 |
| Esol solubility (mol/l) | 0.0000205 |
| Esol class | Moderately |
| Ali log s | -5.18 |
| Ali solubility (mg/ml) | 0.00248 |
| Ali solubility (mol/l) | 0.00000665 |
| Ali class | Moderately |
| Silicos-it logsw | -6.68 |
| Silicos-it solubility (mg/ml) | 0.0000773 |
| Silicos-it solubility (mol/l) | 0.0000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.989 |
| Logd | 4.287 |
| Logp | 5.017 |
| F (20%) | 0.308 |
| F (30%) | 0.021 |
| Mdck | - |
| Ppb | 98.79% |
| Vdss | 0.576 |
| Fu | 1.56% |
| Cyp1a2-inh | 0.541 |
| Cyp1a2-sub | 0.889 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.403 |
| Cl | 12.783 |
| T12 | 0.068 |
| H-ht | 0.35 |
| Dili | 0.975 |
| Roa | 0.385 |
| Fdamdd | 0.298 |
| Skinsen | 0.045 |
| Ec | 0.004 |
| Ei | 0.253 |
| Respiratory | 0.621 |
| Bcf | 1.633 |
| Igc50 | 4.526 |
| Lc50 | 5.641 |
| Lc50dm | 6.26 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.327 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.346 |
| Nr-er-lbd | 0.035 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.749 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.597 |
| Sr-mmp | 0.629 |
| Sr-p53 | 0.025 |
| Vol | 394.287 |
| Dense | 0.944 |
| Flex | 0.6 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.619 |
| Synth | 2.176 |
| Fsp3 | 0.333 |
| Mce-18 | 15 |
| Natural product-likeness | -1.72 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |