| General Information | |
|---|---|
| ZINC ID | ZINC000002811834 |
| Molecular Weight (Da) | 350 |
| SMILES | Cc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCC1 |
| Molecular Formula | C18N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.081 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 2.961 |
| Activity (Ki) in nM | 20.893 |
| 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 | 0.92744904 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.12 |
| Xlogp3 | 3.01 |
| Wlogp | 3.54 |
| Mlogp | 2.2 |
| Silicos-it log p | 2.37 |
| Consensus log p | 2.85 |
| Esol log s | -3.76 |
| Esol solubility (mg/ml) | 6.03E-02 |
| Esol solubility (mol/l) | 1.72E-04 |
| Esol class | Soluble |
| Ali log s | -4.25 |
| Ali solubility (mg/ml) | 1.99E-02 |
| Ali solubility (mol/l) | 5.67E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.55 |
| Silicos-it solubility (mg/ml) | 9.83E-03 |
| Silicos-it solubility (mol/l) | 2.81E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| 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 | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.208 |
| Logd | 3.214 |
| Logp | 3.61 |
| F (20%) | 0.883 |
| F (30%) | 0.02 |
| Mdck | 2.54E-05 |
| Ppb | 0.9616 |
| Vdss | 0.709 |
| Fu | 0.0404 |
| Cyp1a2-inh | 0.337 |
| Cyp1a2-sub | 0.825 |
| Cyp2c19-inh | 0.561 |
| Cyp2c19-sub | 0.546 |
| Cl | 3.399 |
| T12 | 0.122 |
| H-ht | 0.631 |
| Dili | 0.935 |
| Roa | 0.219 |
| Fdamdd | 0.59 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.235 |
| Bcf | 0.443 |
| Igc50 | 3.894 |
| Lc50 | 4.285 |
| Lc50dm | 4.155 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.125 |
| Nr-aromatase | 0.895 |
| Nr-er | 0.275 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.193 |
| Sr-are | 0.643 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.048 |
| Vol | 350.542 |
| Dense | 0.999 |
| Flex | 20 |
| Nstereo | 0.25 |
| 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 | 0.908 |
| Fsp3 | 1.933 |
| Mce-18 | 0.611 |
| Natural product-likeness | 48.414 |
| Alarm nmr | -1.883 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |