| General Information | |
|---|---|
| ZINC ID | ZINC000084602220 |
| Molecular Weight (Da) | 472 |
| SMILES | O=C(O)CCc1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1 |
| Molecular Formula | C25N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.631 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 5.194 |
| Activity (Ki) in nM | 15.136 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | - |
| Plasma protein binding | 0.78373897 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.29 |
| Xlogp3 | 4.8 |
| Wlogp | 4.62 |
| Mlogp | 2.74 |
| Silicos-it log p | 5.34 |
| Consensus log p | 4.16 |
| Esol log s | -5.51 |
| Esol solubility (mg/ml) | 0.00147 |
| Esol solubility (mol/l) | 0.00000311 |
| Esol class | Moderately |
| Ali log s | -7.25 |
| Ali solubility (mg/ml) | 0.0000264 |
| Ali solubility (mol/l) | 5.59E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.07 |
| Silicos-it solubility (mg/ml) | 0.000405 |
| Silicos-it solubility (mol/l) | 0.00000085 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.258 |
| Logd | 3.408 |
| Logp | 5.289 |
| F (20%) | 0.998 |
| F (30%) | 0.975 |
| Mdck | 2.66E-05 |
| Ppb | 0.9735 |
| Vdss | 0.445 |
| Fu | 0.0046 |
| Cyp1a2-inh | 0.608 |
| Cyp1a2-sub | 0.174 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.054 |
| Cl | 1.581 |
| T12 | 0.275 |
| H-ht | 0.977 |
| Dili | 0.939 |
| Roa | 0.222 |
| Fdamdd | 0.927 |
| Skinsen | 0.124 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.683 |
| Bcf | 0.895 |
| Igc50 | 4.783 |
| Lc50 | 4.744 |
| Lc50dm | 4.631 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.172 |
| Nr-aromatase | 0.299 |
| Nr-er | 0.29 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.984 |
| Sr-are | 0.204 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.169 |
| Sr-mmp | 0.341 |
| Sr-p53 | 0.285 |
| Vol | 474.935 |
| Dense | 0.992 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.658 |
| Synth | 3.211 |
| Fsp3 | 0.6 |
| Mce-18 | 57.2 |
| Natural product-likeness | -1.051 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |