| General Information | |
|---|---|
| ZINC ID | ZINC000000990267 |
| Molecular Weight (Da) | 393 |
| SMILES | Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1 |
| Molecular Formula | C19Cl1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.251 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.799 |
| Activity (Ki) in nM | 26.915 |
| Polar Surface Area (PSA) | 74.86 |
| 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 | 1.04976213 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.26 |
| Xlogp3 | 3.74 |
| Wlogp | 4.58 |
| Mlogp | 2.96 |
| Silicos-it log p | 3.14 |
| Consensus log p | 3.54 |
| Esol log s | -4.64 |
| Esol solubility (mg/ml) | 8.92E-03 |
| Esol solubility (mol/l) | 2.27E-05 |
| Esol class | Moderately |
| Ali log s | -5 |
| Ali solubility (mg/ml) | 3.89E-03 |
| Ali solubility (mol/l) | 9.90E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.5 |
| Silicos-it solubility (mg/ml) | 1.26E-04 |
| Silicos-it solubility (mol/l) | 3.20E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 2.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.949 |
| Logd | 3.796 |
| Logp | 4.615 |
| F (20%) | 0.004 |
| F (30%) | 0.023 |
| Mdck | 1.85E-05 |
| Ppb | 0.9868 |
| Vdss | 0.638 |
| Fu | 0.0162 |
| Cyp1a2-inh | 0.608 |
| Cyp1a2-sub | 0.902 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.25 |
| Cl | 2.67 |
| T12 | 0.125 |
| H-ht | 0.496 |
| Dili | 0.978 |
| Roa | 0.214 |
| Fdamdd | 0.887 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.05 |
| Respiratory | 0.085 |
| Bcf | 1.191 |
| Igc50 | 4.685 |
| Lc50 | 5.377 |
| Lc50dm | 4.75 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.805 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.315 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.111 |
| Sr-are | 0.747 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.946 |
| Sr-p53 | 0.491 |
| Vol | 375.14 |
| Dense | 1.045 |
| Flex | 21 |
| Nstereo | 0.238 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.852 |
| Fsp3 | 1.86 |
| Mce-18 | 0.316 |
| Natural product-likeness | 45.6 |
| Alarm nmr | -2.327 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |