| General Information | |
|---|---|
| ZINC ID | ZINC000040974494 |
| Molecular Weight (Da) | 415 |
| SMILES | CC1(C)CN(S(=O)(=O)c2cccc3ccccc23)CCN1C(=O)C1CCCCC1 |
| Molecular Formula | C23N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.039 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 3.781 |
| Activity (Ki) in nM | 0.6026 |
| Polar Surface Area (PSA) | 66.07 |
| 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 | 0.97 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.54 |
| Xlogp3 | 4.29 |
| Wlogp | 4.35 |
| Mlogp | 2.85 |
| Silicos-it log p | 2.97 |
| Consensus log p | 3.6 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 0.00326 |
| Esol solubility (mol/l) | 0.00000787 |
| Esol class | Moderately |
| Ali log s | -5.39 |
| Ali solubility (mg/ml) | 0.00169 |
| Ali solubility (mol/l) | 0.00000407 |
| Ali class | Moderately |
| Silicos-it logsw | -5.84 |
| Silicos-it solubility (mg/ml) | 0.000603 |
| Silicos-it solubility (mol/l) | 0.00000146 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.318 |
| Logd | 4.075 |
| Logp | 4.67 |
| F (20%) | 0.028 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.07% |
| Vdss | 0.459 |
| Fu | 1.37% |
| Cyp1a2-inh | 0.146 |
| Cyp1a2-sub | 0.905 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.922 |
| Cl | 4 |
| T12 | 0.083 |
| H-ht | 0.765 |
| Dili | 0.963 |
| Roa | 0.422 |
| Fdamdd | 0.456 |
| Skinsen | 0.064 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.366 |
| Bcf | 1.202 |
| Igc50 | 4.45 |
| Lc50 | 5.077 |
| Lc50dm | 4.302 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.105 |
| Nr-ahr | 0.254 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.385 |
| Nr-er-lbd | 0.191 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.876 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.446 |
| Sr-mmp | 0.809 |
| Sr-p53 | 0.086 |
| Vol | 423.193 |
| Dense | 0.979 |
| Flex | 0.154 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.762 |
| Synth | 2.436 |
| Fsp3 | 0.522 |
| Mce-18 | 64.286 |
| Natural product-likeness | -0.991 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |