| General Information | |
|---|---|
| ZINC ID | ZINC000000806194 |
| Molecular Weight (Da) | 409 |
| SMILES | O=C(Nc1ccccc1O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 |
| Molecular Formula | C19Cl1N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.505 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 3.502 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 95.09 |
| 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 | 0.99675995 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 2.25 |
| Xlogp3 | 3.38 |
| Wlogp | 4.37 |
| Mlogp | 2.42 |
| Silicos-it log p | 2.38 |
| Consensus log p | 2.96 |
| Esol log s | -4.5 |
| Esol solubility (mg/ml) | 0.0128 |
| Esol solubility (mol/l) | 0.0000314 |
| Esol class | Moderately |
| Ali log s | -5.06 |
| Ali solubility (mg/ml) | 0.0036 |
| Ali solubility (mol/l) | 0.0000088 |
| Ali class | Moderately |
| Silicos-it logsw | -5.8 |
| Silicos-it solubility (mg/ml) | 0.00065 |
| Silicos-it solubility (mol/l) | 0.00000159 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.39 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.557 |
| Logd | 3.321 |
| Logp | 4.017 |
| F (20%) | 0.512 |
| F (30%) | 0.703 |
| Mdck | - |
| Ppb | 98.42% |
| Vdss | 0.424 |
| Fu | 1.26% |
| Cyp1a2-inh | 0.494 |
| Cyp1a2-sub | 0.576 |
| Cyp2c19-inh | 0.817 |
| Cyp2c19-sub | 0.113 |
| Cl | 2.556 |
| T12 | 0.292 |
| H-ht | 0.586 |
| Dili | 0.982 |
| Roa | 0.186 |
| Fdamdd | 0.731 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.054 |
| Respiratory | 0.097 |
| Bcf | 0.818 |
| Igc50 | 4.791 |
| Lc50 | 5.463 |
| Lc50dm | 4.995 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.82 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.379 |
| Nr-er-lbd | 0.037 |
| Nr-ppar-gamma | 0.848 |
| Sr-are | 0.715 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.225 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.584 |
| Vol | 383.93 |
| Dense | 1.063 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 6 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.752 |
| Synth | 1.967 |
| Fsp3 | 0.316 |
| Mce-18 | 47.12 |
| Natural product-likeness | -1.919 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |