| General Information | |
|---|---|
| ZINC ID | ZINC000095575319 |
| Molecular Weight (Da) | 473 |
| SMILES | CCCCCn1cc(C(=O)NOCc2ccccc2)c(=O)c2ccc(Sc3ccccc3)cc21 |
| Molecular Formula | C28N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.172 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 34 |
| LogP | 6.658 |
| Activity (Ki) in nM | 19.498 |
| Polar Surface Area (PSA) | 85.63 |
| 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 | 1.194 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.97 |
| Xlogp3 | 7.14 |
| Wlogp | 6.05 |
| Mlogp | 4.32 |
| Silicos-it log p | 5.88 |
| Consensus log p | 5.47 |
| Esol log s | -7.02 |
| Esol solubility (mg/ml) | 0.000045 |
| Esol solubility (mol/l) | 9.53E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.76 |
| Ali solubility (mg/ml) | 0.00000082 |
| Ali solubility (mol/l) | 1.74E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.93 |
| Silicos-it solubility (mg/ml) | 5.55E-08 |
| Silicos-it solubility (mol/l) | 1.17E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.11 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.195 |
| Logd | 4.183 |
| Logp | 5.933 |
| F (20%) | 0.776 |
| F (30%) | 0.884 |
| Mdck | 1.56E-05 |
| Ppb | 0.9813 |
| Vdss | 1.099 |
| Fu | 0.006 |
| Cyp1a2-inh | 0.395 |
| Cyp1a2-sub | 0.181 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.062 |
| Cl | 3.51 |
| T12 | 0.02 |
| H-ht | 0.251 |
| Dili | 0.949 |
| Roa | 0.042 |
| Fdamdd | 0.485 |
| Skinsen | 0.148 |
| Ec | 0.003 |
| Ei | 0.173 |
| Respiratory | 0.154 |
| Bcf | 2.1 |
| Igc50 | 5.274 |
| Lc50 | 4.644 |
| Lc50dm | 6.419 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.875 |
| Nr-aromatase | 0.889 |
| Nr-er | 0.621 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.693 |
| Sr-atad5 | 0.205 |
| Sr-hse | 0.787 |
| Sr-mmp | 0.878 |
| Sr-p53 | 0.862 |
| Vol | 493.854 |
| Dense | 0.956 |
| Flex | 0.44 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.22 |
| Synth | 2.462 |
| Fsp3 | 0.214 |
| Mce-18 | 21 |
| Natural product-likeness | -1.04 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |