| General Information | |
|---|---|
| ZINC ID | ZINC000095591274 |
| Molecular Weight (Da) | 410 |
| SMILES | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(OC(C)C)cc2)cc1 |
| Molecular Formula | C24N1O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.905 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 5.31 |
| Activity (Ki) in nM | 173.78 |
| Polar Surface Area (PSA) | 54.99 |
| 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 | 0.95567387 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.26 |
| Xlogp3 | 5.19 |
| Wlogp | 5.95 |
| Mlogp | 3.96 |
| Silicos-it log p | 4.47 |
| Consensus log p | 4.57 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 1.08E-03 |
| Esol solubility (mol/l) | 2.63E-06 |
| Esol class | Moderately |
| Ali log s | -6.09 |
| Ali solubility (mg/ml) | 3.32E-04 |
| Ali solubility (mol/l) | 8.10E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.37 |
| Silicos-it solubility (mg/ml) | 1.76E-06 |
| Silicos-it solubility (mol/l) | 4.31E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.811 |
| Logd | 4.514 |
| Logp | 5.059 |
| F (20%) | 0.005 |
| F (30%) | 0.168 |
| Mdck | 2.33E-05 |
| Ppb | 0.9949 |
| Vdss | 0.493 |
| Fu | 0.0123 |
| Cyp1a2-inh | 0.166 |
| Cyp1a2-sub | 0.493 |
| Cyp2c19-inh | 0.913 |
| Cyp2c19-sub | 0.319 |
| Cl | 11.52 |
| T12 | 0.053 |
| H-ht | 0.228 |
| Dili | 0.987 |
| Roa | 0.016 |
| Fdamdd | 0.035 |
| Skinsen | 0.018 |
| Ec | 0.003 |
| Ei | 0.063 |
| Respiratory | 0.006 |
| Bcf | 2.169 |
| Igc50 | 4.831 |
| Lc50 | 5.293 |
| Lc50dm | 5.181 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.555 |
| Nr-er-lbd | 0.108 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.756 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.078 |
| Sr-mmp | 0.881 |
| Sr-p53 | 0.006 |
| Vol | 430.139 |
| Dense | 0.951 |
| Flex | 20 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.515 |
| Fsp3 | 1.896 |
| Mce-18 | 0.25 |
| Natural product-likeness | 19 |
| Alarm nmr | -1.347 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |