| General Information | |
|---|---|
| ZINC ID | ZINC000084602217 |
| Molecular Weight (Da) | 444 |
| SMILES | O=C(O)c1cnc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)s1 |
| Molecular Formula | C23N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.327 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 5.124 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 129.53 |
| 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 | 0.81315845 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.57 |
| Ilogp | 2.37 |
| Xlogp3 | 4.86 |
| Wlogp | 4.3 |
| Mlogp | 3 |
| Silicos-it log p | 4.55 |
| Consensus log p | 3.82 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 1.34E-03 |
| Esol solubility (mol/l) | 3.03E-06 |
| Esol class | Moderately |
| Ali log s | -7.31 |
| Ali solubility (mg/ml) | 2.15E-05 |
| Ali solubility (mol/l) | 4.85E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.29 |
| Silicos-it solubility (mg/ml) | 2.30E-03 |
| Silicos-it solubility (mol/l) | 5.19E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.56 |
| 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 | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.457 |
| Logd | 3.315 |
| Logp | 5.398 |
| F (20%) | 0.999 |
| F (30%) | 0.997 |
| Mdck | 2.62E-05 |
| Ppb | 0.9819 |
| Vdss | 0.316 |
| Fu | 0.0087 |
| Cyp1a2-inh | 0.401 |
| Cyp1a2-sub | 0.139 |
| Cyp2c19-inh | 0.696 |
| Cyp2c19-sub | 0.057 |
| Cl | 1.315 |
| T12 | 0.143 |
| H-ht | 0.976 |
| Dili | 0.98 |
| Roa | 0.318 |
| Fdamdd | 0.901 |
| Skinsen | 0.235 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.386 |
| Bcf | 0.532 |
| Igc50 | 4 |
| Lc50 | 5.379 |
| Lc50dm | 4.193 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.521 |
| Nr-aromatase | 0.686 |
| Nr-er | 0.27 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.968 |
| Sr-are | 0.215 |
| Sr-atad5 | 0.057 |
| Sr-hse | 0.778 |
| Sr-mmp | 0.832 |
| Sr-p53 | 0.8 |
| Vol | 440.343 |
| Dense | 1.006 |
| Flex | 28 |
| Nstereo | 0.179 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.747 |
| Fsp3 | 3.207 |
| Mce-18 | 0.565 |
| Natural product-likeness | 58.667 |
| Alarm nmr | -0.967 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |