| General Information | |
|---|---|
| ZINC ID | ZINC000000753326 |
| Molecular Weight (Da) | 365 |
| SMILES | Cc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCCC1 |
| Molecular Formula | C19N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.682 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.417 |
| Activity (Ki) in nM | 14.125 |
| 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 | 0.93815994 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.17 |
| Xlogp3 | 3.37 |
| Wlogp | 3.93 |
| Mlogp | 2.43 |
| Silicos-it log p | 2.6 |
| Consensus log p | 3.1 |
| Esol log s | -4.07 |
| Esol solubility (mg/ml) | 3.10E-02 |
| Esol solubility (mol/l) | 8.50E-05 |
| Esol class | Moderately |
| Ali log s | -4.62 |
| Ali solubility (mg/ml) | 8.74E-03 |
| Ali solubility (mol/l) | 2.40E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.82 |
| Silicos-it solubility (mg/ml) | 5.50E-03 |
| Silicos-it solubility (mol/l) | 1.51E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.13 |
| 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 | 2.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.402 |
| Logd | 3.539 |
| Logp | 4.099 |
| F (20%) | 0.974 |
| F (30%) | 0.023 |
| Mdck | 2.44E-05 |
| Ppb | 0.9684 |
| Vdss | 0.693 |
| Fu | 0.0315 |
| Cyp1a2-inh | 0.324 |
| Cyp1a2-sub | 0.842 |
| Cyp2c19-inh | 0.633 |
| Cyp2c19-sub | 0.558 |
| Cl | 3.308 |
| T12 | 0.103 |
| H-ht | 0.614 |
| Dili | 0.93 |
| Roa | 0.217 |
| Fdamdd | 0.581 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.278 |
| Bcf | 0.493 |
| Igc50 | 4.269 |
| Lc50 | 4.64 |
| Lc50dm | 4.223 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.125 |
| Nr-aromatase | 0.901 |
| Nr-er | 0.287 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.283 |
| Sr-are | 0.676 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.081 |
| Sr-mmp | 0.875 |
| Sr-p53 | 0.07 |
| Vol | 367.838 |
| Dense | 0.99 |
| Flex | 21 |
| Nstereo | 0.238 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.892 |
| Fsp3 | 1.954 |
| Mce-18 | 0.632 |
| Natural product-likeness | 48.774 |
| Alarm nmr | -1.807 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |