| General Information | |
|---|---|
| ZINC ID | ZINC000028955324 |
| Molecular Weight (Da) | 446 |
| SMILES | CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@@H]1CCOC1)C2 |
| Molecular Formula | C23N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.711 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 2.429 |
| Activity (Ki) in nM | 27.542 |
| Polar Surface Area (PSA) | 80.23 |
| 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 | 0.28205329 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.57 |
| Xlogp3 | 2.27 |
| Wlogp | 2.83 |
| Mlogp | 2.63 |
| Silicos-it log p | 2.1 |
| Consensus log p | 2.68 |
| Esol log s | -3.92 |
| Esol solubility (mg/ml) | 0.0539 |
| Esol solubility (mol/l) | 0.000121 |
| Esol class | Soluble |
| Ali log s | -3.59 |
| Ali solubility (mg/ml) | 0.114 |
| Ali solubility (mol/l) | 0.000256 |
| Ali class | Soluble |
| Silicos-it logsw | -4.39 |
| Silicos-it solubility (mg/ml) | 0.0181 |
| Silicos-it solubility (mol/l) | 0.0000406 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.41 |
| 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 | 4.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.986 |
| Logd | 2.448 |
| Logp | 2.775 |
| F (20%) | 0.441 |
| F (30%) | 0.14 |
| Mdck | 1.54E-05 |
| Ppb | 0.4152 |
| Vdss | 1.634 |
| Fu | 0.6727 |
| Cyp1a2-inh | 0.033 |
| Cyp1a2-sub | 0.12 |
| Cyp2c19-inh | 0.178 |
| Cyp2c19-sub | 0.802 |
| Cl | 5.164 |
| T12 | 0.401 |
| H-ht | 0.979 |
| Dili | 0.806 |
| Roa | 0.144 |
| Fdamdd | 0.971 |
| Skinsen | 0.13 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.329 |
| Bcf | 1.035 |
| Igc50 | 3.471 |
| Lc50 | 4.473 |
| Lc50dm | 3.749 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.092 |
| Nr-aromatase | 0.088 |
| Nr-er | 0.174 |
| Nr-er-lbd | 0.714 |
| Nr-ppar-gamma | 0.043 |
| Sr-are | 0.545 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.219 |
| Sr-mmp | 0.107 |
| Sr-p53 | 0.643 |
| Vol | 437.06 |
| Dense | 1.019 |
| Flex | 0.179 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.724 |
| Synth | 3.355 |
| Fsp3 | 0.609 |
| Mce-18 | 104.243 |
| Natural product-likeness | -0.96 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |