| General Information | |
|---|---|
| ZINC ID | ZINC000007281526 |
| Molecular Weight (Da) | 373 |
| SMILES | Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)nc1 |
| Molecular Formula | C19N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.644 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.012 |
| Activity (Ki) in nM | 3162.28 |
| Polar Surface Area (PSA) | 87.75 |
| 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 | 0.879 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 2.55 |
| Xlogp3 | 2.74 |
| Wlogp | 3.63 |
| Mlogp | 1.66 |
| Silicos-it log p | 2.46 |
| Consensus log p | 2.61 |
| Esol log s | -3.89 |
| Esol solubility (mg/ml) | 0.0478 |
| Esol solubility (mol/l) | 0.000128 |
| Esol class | Soluble |
| Ali log s | -4.24 |
| Ali solubility (mg/ml) | 0.0216 |
| Ali solubility (mol/l) | 0.0000579 |
| Ali class | Moderately |
| Silicos-it logsw | -5.91 |
| Silicos-it solubility (mg/ml) | 0.000459 |
| Silicos-it solubility (mol/l) | 0.00000123 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.63 |
| 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 | 1 |
| Synthetic accessibility | 2.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.271 |
| Logd | 2.987 |
| Logp | 3.263 |
| F (20%) | 0.7 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 95.77% |
| Vdss | 0.598 |
| Fu | 6.80% |
| Cyp1a2-inh | 0.474 |
| Cyp1a2-sub | 0.916 |
| Cyp2c19-inh | 0.805 |
| Cyp2c19-sub | 0.531 |
| Cl | 3.629 |
| T12 | 0.353 |
| H-ht | 0.961 |
| Dili | 0.983 |
| Roa | 0.965 |
| Fdamdd | 0.928 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.25 |
| Bcf | 0.492 |
| Igc50 | 3.892 |
| Lc50 | 4.763 |
| Lc50dm | 4.678 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.412 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.248 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.664 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.145 |
| Sr-mmp | 0.834 |
| Sr-p53 | 0.077 |
| Vol | 370.926 |
| Dense | 1.006 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.897 |
| Synth | 2.764 |
| Fsp3 | 0.368 |
| Mce-18 | 45.308 |
| Natural product-likeness | -1.837 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |