| General Information | |
|---|---|
| ZINC ID | ZINC000000182679 |
| Molecular Weight (Da) | 344 |
| SMILES | Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCC1 |
| Molecular Formula | C18N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.846 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 2.679 |
| Activity (Ki) in nM | 6309.57 |
| 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 | 1.03387141 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.28 |
| Ilogp | 2.43 |
| Xlogp3 | 2.76 |
| Wlogp | 3.54 |
| Mlogp | 2.24 |
| Silicos-it log p | 2.26 |
| Consensus log p | 2.65 |
| Esol log s | -3.75 |
| Esol solubility (mg/ml) | 0.0607 |
| Esol solubility (mol/l) | 0.000176 |
| Esol class | Soluble |
| Ali log s | -3.99 |
| Ali solubility (mg/ml) | 0.0355 |
| Ali solubility (mol/l) | 0.000103 |
| Ali class | Soluble |
| Silicos-it logsw | -5.64 |
| Silicos-it solubility (mg/ml) | 0.000795 |
| Silicos-it solubility (mol/l) | 0.00000231 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.44 |
| 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 | 0 |
| Synthetic accessibility | 2.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.878 |
| Logd | 2.986 |
| Logp | 3.51 |
| F (20%) | 0.01 |
| F (30%) | 0.312 |
| Mdck | - |
| Ppb | 97.06% |
| Vdss | 0.512 |
| Fu | 2.73% |
| Cyp1a2-inh | 0.42 |
| Cyp1a2-sub | 0.757 |
| Cyp2c19-inh | 0.76 |
| Cyp2c19-sub | 0.396 |
| Cl | 3.227 |
| T12 | 0.217 |
| H-ht | 0.356 |
| Dili | 0.98 |
| Roa | 0.253 |
| Fdamdd | 0.755 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.103 |
| Respiratory | 0.073 |
| Bcf | 0.739 |
| Igc50 | 4.062 |
| Lc50 | 4.99 |
| Lc50dm | 4.35 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.768 |
| Nr-aromatase | 0.882 |
| Nr-er | 0.286 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.053 |
| Sr-are | 0.624 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.887 |
| Sr-p53 | 0.084 |
| Vol | 342.633 |
| Dense | 1.004 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.927 |
| Synth | 1.716 |
| Fsp3 | 0.278 |
| Mce-18 | 42.261 |
| Natural product-likeness | -2.138 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |