| General Information | |
|---|---|
| ZINC ID | ZINC000028955374 |
| Molecular Weight (Da) | 430 |
| SMILES | CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)C2 |
| Molecular Formula | C23N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.043 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 3.471 |
| Activity (Ki) in nM | 0.501 |
| 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 | 0.21939241 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.75 |
| Xlogp3 | 2.97 |
| Wlogp | 3.39 |
| Mlogp | 3.43 |
| Silicos-it log p | 2.66 |
| Consensus log p | 3.24 |
| Esol log s | -4.2 |
| Esol solubility (mg/ml) | 0.0271 |
| Esol solubility (mol/l) | 0.000063 |
| Esol class | Moderately |
| Ali log s | -4.12 |
| Ali solubility (mg/ml) | 0.0323 |
| Ali solubility (mol/l) | 0.0000751 |
| Ali class | Moderately |
| Silicos-it logsw | -4.79 |
| Silicos-it solubility (mg/ml) | 0.00693 |
| Silicos-it solubility (mol/l) | 0.0000161 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.81 |
| 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 | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.372 |
| Logd | 3.395 |
| Logp | 3.824 |
| F (20%) | 0.016 |
| F (30%) | 0.02 |
| Mdck | 2.25E-05 |
| Ppb | 0.6424 |
| Vdss | 2.136 |
| Fu | 0.468 |
| Cyp1a2-inh | 0.076 |
| Cyp1a2-sub | 0.473 |
| Cyp2c19-inh | 0.578 |
| Cyp2c19-sub | 0.832 |
| Cl | 5.65 |
| T12 | 0.18 |
| H-ht | 0.98 |
| Dili | 0.904 |
| Roa | 0.269 |
| Fdamdd | 0.94 |
| Skinsen | 0.107 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.484 |
| Bcf | 1.245 |
| Igc50 | 3.858 |
| Lc50 | 5.188 |
| Lc50dm | 3.977 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.1 |
| Nr-aromatase | 0.453 |
| Nr-er | 0.163 |
| Nr-er-lbd | 0.823 |
| Nr-ppar-gamma | 0.091 |
| Sr-are | 0.424 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.773 |
| Sr-mmp | 0.046 |
| Sr-p53 | 0.664 |
| Vol | 428.27 |
| Dense | 1.002 |
| Flex | 0.231 |
| 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 | 0.731 |
| Synth | 2.775 |
| Fsp3 | 0.609 |
| Mce-18 | 73.676 |
| Natural product-likeness | -1.209 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |