| General Information | |
|---|---|
| ZINC ID | ZINC000014598297 |
| Molecular Weight (Da) | 405 |
| SMILES | Cc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1S(=O)(=O)N1CCCCC1 |
| Molecular Formula | C22N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.92 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 3.987 |
| Activity (Ki) in nM | 6.026 |
| Polar Surface Area (PSA) | 66.07 |
| 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 | 0.7778958 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.71 |
| Xlogp3 | 3.94 |
| Wlogp | 4.28 |
| Mlogp | 3.1 |
| Silicos-it log p | 2.81 |
| Consensus log p | 3.57 |
| Esol log s | -4.73 |
| Esol solubility (mg/ml) | 7.62E-03 |
| Esol solubility (mol/l) | 1.88E-05 |
| Esol class | Moderately |
| Ali log s | -5.03 |
| Ali solubility (mg/ml) | 3.80E-03 |
| Ali solubility (mol/l) | 9.39E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.67 |
| Silicos-it solubility (mg/ml) | 8.59E-03 |
| Silicos-it solubility (mol/l) | 2.12E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.97 |
| 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 | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.726 |
| Logd | 3.933 |
| Logp | 4.951 |
| F (20%) | 0.993 |
| F (30%) | 0.109 |
| Mdck | 1.43E-05 |
| Ppb | 0.9641 |
| Vdss | 1.053 |
| Fu | 0.0382 |
| Cyp1a2-inh | 0.223 |
| Cyp1a2-sub | 0.932 |
| Cyp2c19-inh | 0.831 |
| Cyp2c19-sub | 0.845 |
| Cl | 2.867 |
| T12 | 0.084 |
| H-ht | 0.915 |
| Dili | 0.95 |
| Roa | 0.064 |
| Fdamdd | 0.334 |
| Skinsen | 0.29 |
| Ec | 0.003 |
| Ei | 0.047 |
| Respiratory | 0.712 |
| Bcf | 0.823 |
| Igc50 | 4.452 |
| Lc50 | 4.937 |
| Lc50dm | 3.828 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.037 |
| Nr-aromatase | 0.905 |
| Nr-er | 0.312 |
| Nr-er-lbd | 0.036 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.786 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.524 |
| Sr-mmp | 0.867 |
| Sr-p53 | 0.03 |
| Vol | 411.17 |
| Dense | 0.983 |
| Flex | 26 |
| Nstereo | 0.154 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.766 |
| Fsp3 | 2.887 |
| Mce-18 | 0.682 |
| Natural product-likeness | 86.405 |
| Alarm nmr | -1.588 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |