| General Information | |
|---|---|
| ZINC ID | ZINC000082153157 |
| Molecular Weight (Da) | 512 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3ccnc3)CCN(C3CCOCC3)C2)CC1 |
| Molecular Formula | C26N5O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.275 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 36 |
| LogP | 1.928 |
| Activity (Ki) in nM | 588.844 |
| Polar Surface Area (PSA) | 98.05 |
| 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 | 0.90518844 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.54 |
| Ilogp | 3.81 |
| Xlogp3 | 2.81 |
| Wlogp | 3.06 |
| Mlogp | 2.58 |
| Silicos-it log p | 1.08 |
| Consensus log p | 2.67 |
| Esol log s | -4.74 |
| Esol solubility (mg/ml) | 0.00931 |
| Esol solubility (mol/l) | 0.0000182 |
| Esol class | Moderately |
| Ali log s | -4.53 |
| Ali solubility (mg/ml) | 0.0152 |
| Ali solubility (mol/l) | 0.0000298 |
| Ali class | Moderately |
| Silicos-it logsw | -4.62 |
| Silicos-it solubility (mg/ml) | 0.0124 |
| Silicos-it solubility (mol/l) | 0.0000243 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.43 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 4.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.355 |
| Logd | 2.058 |
| Logp | 3.039 |
| F (20%) | 0.496 |
| F (30%) | 0.961 |
| Mdck | - |
| Ppb | 77.99% |
| Vdss | 1.816 |
| Fu | 38.80% |
| Cyp1a2-inh | 0.038 |
| Cyp1a2-sub | 0.195 |
| Cyp2c19-inh | 0.382 |
| Cyp2c19-sub | 0.161 |
| Cl | 5.479 |
| T12 | 0.697 |
| H-ht | 0.969 |
| Dili | 0.99 |
| Roa | 0.046 |
| Fdamdd | 0.923 |
| Skinsen | 0.343 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.116 |
| Bcf | 0.751 |
| Igc50 | 2.253 |
| Lc50 | 3.491 |
| Lc50dm | 3.909 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.221 |
| Nr-aromatase | 0.965 |
| Nr-er | 0.085 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.419 |
| Sr-are | 0.498 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.889 |
| Sr-mmp | 0.412 |
| Sr-p53 | 0.758 |
| Vol | 497.112 |
| Dense | 1.028 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.535 |
| Synth | 3.16 |
| Fsp3 | 0.538 |
| Mce-18 | 87.45 |
| Natural product-likeness | -1.043 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |