| General Information | |
|---|---|
| ZINC ID | ZINC000029052805 |
| Molecular Weight (Da) | 422 |
| SMILES | O=S(=O)(c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1 |
| Molecular Formula | C24N1O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.178 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 4.995 |
| Activity (Ki) in nM | 38.0189 |
| Polar Surface Area (PSA) | 64.22 |
| 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 | 1.138 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.77 |
| Xlogp3 | 4.74 |
| Wlogp | 5.13 |
| Mlogp | 3.68 |
| Silicos-it log p | 3.82 |
| Consensus log p | 4.23 |
| Esol log s | -5.62 |
| Esol solubility (mg/ml) | 0.00101 |
| Esol solubility (mol/l) | 0.0000024 |
| Esol class | Moderately |
| Ali log s | -5.82 |
| Ali solubility (mg/ml) | 0.00064 |
| Ali solubility (mol/l) | 0.00000152 |
| Ali class | Moderately |
| Silicos-it logsw | -7.72 |
| Silicos-it solubility (mg/ml) | 0.00000794 |
| Silicos-it solubility (mol/l) | 1.88E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| 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 | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.508 |
| Logd | 3.447 |
| Logp | 4.205 |
| F (20%) | 0.005 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 97.96% |
| Vdss | 0.771 |
| Fu | 1.43% |
| Cyp1a2-inh | 0.191 |
| Cyp1a2-sub | 0.101 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.635 |
| Cl | 2.719 |
| T12 | 0.187 |
| H-ht | 0.939 |
| Dili | 0.991 |
| Roa | 0.237 |
| Fdamdd | 0.802 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.066 |
| Respiratory | 0.442 |
| Bcf | 1.505 |
| Igc50 | 4.859 |
| Lc50 | 6.888 |
| Lc50dm | 6.129 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.75 |
| Nr-aromatase | 0.555 |
| Nr-er | 0.628 |
| Nr-er-lbd | 0.634 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.725 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.944 |
| Sr-p53 | 0.655 |
| Vol | 421.816 |
| Dense | 0.998 |
| Flex | 0.133 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.621 |
| Synth | 2.332 |
| Fsp3 | 0.25 |
| Mce-18 | 64.8 |
| Natural product-likeness | -0.863 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |