| General Information | |
|---|---|
| ZINC ID | ZINC000028955377 |
| Molecular Weight (Da) | 472 |
| SMILES | CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CCCCC1)C2 |
| Molecular Formula | C26N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.846 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 4.839 |
| Activity (Ki) in nM | 933.254 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.36250269 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.28 |
| Xlogp3 | 4.59 |
| Wlogp | 4.62 |
| Mlogp | 4.05 |
| Silicos-it log p | 3.38 |
| Consensus log p | 4.18 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 0.00163 |
| Esol solubility (mol/l) | 0.00000345 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 0.000739 |
| Ali solubility (mol/l) | 0.00000157 |
| Ali class | Moderately |
| Silicos-it logsw | -5.59 |
| Silicos-it solubility (mg/ml) | 0.00122 |
| Silicos-it solubility (mol/l) | 0.00000259 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.428 |
| Logd | 4.118 |
| Logp | 4.938 |
| F (20%) | 0.192 |
| F (30%) | 0.028 |
| Mdck | 2.05E-05 |
| Ppb | 0.7451 |
| Vdss | 2.065 |
| Fu | 0.2696 |
| Cyp1a2-inh | 0.083 |
| Cyp1a2-sub | 0.797 |
| Cyp2c19-inh | 0.767 |
| Cyp2c19-sub | 0.789 |
| Cl | 5.342 |
| T12 | 0.078 |
| H-ht | 0.98 |
| Dili | 0.921 |
| Roa | 0.157 |
| Fdamdd | 0.941 |
| Skinsen | 0.13 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.543 |
| Bcf | 1.504 |
| Igc50 | 4.78 |
| Lc50 | 5.543 |
| Lc50dm | 4.247 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.131 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.16 |
| Nr-er-lbd | 0.795 |
| Nr-ppar-gamma | 0.161 |
| Sr-are | 0.521 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.846 |
| Sr-mmp | 0.188 |
| Sr-p53 | 0.718 |
| Vol | 480.157 |
| Dense | 0.981 |
| Flex | 0.207 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.639 |
| Synth | 2.793 |
| Fsp3 | 0.654 |
| Mce-18 | 75.535 |
| Natural product-likeness | -1.11 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |