| General Information | |
|---|---|
| ZINC ID | ZINC000096938381 |
| Molecular Weight (Da) | 436 |
| SMILES | CC(C)(C)OC(=O)NCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21 |
| Molecular Formula | C26N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.202 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 4.794 |
| Activity (Ki) in nM | 2691.535 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.68279349 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.2 |
| Xlogp3 | 4.64 |
| Wlogp | 4.95 |
| Mlogp | 3.53 |
| Silicos-it log p | 4.15 |
| Consensus log p | 4.3 |
| Esol log s | -5.17 |
| Esol solubility (mg/ml) | 2.94E-03 |
| Esol solubility (mol/l) | 6.76E-06 |
| Esol class | Moderately |
| Ali log s | -5.7 |
| Ali solubility (mg/ml) | 8.67E-04 |
| Ali solubility (mol/l) | 1.99E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.86 |
| Silicos-it solubility (mg/ml) | 5.98E-05 |
| Silicos-it solubility (mol/l) | 1.37E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| 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 | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.238 |
| Logd | 3.773 |
| Logp | 4.685 |
| F (20%) | 0.006 |
| F (30%) | 0.063 |
| Mdck | 1.75E-05 |
| Ppb | 0.9393 |
| Vdss | 1.679 |
| Fu | 0.0473 |
| Cyp1a2-inh | 0.59 |
| Cyp1a2-sub | 0.778 |
| Cyp2c19-inh | 0.861 |
| Cyp2c19-sub | 0.205 |
| Cl | 5.167 |
| T12 | 0.239 |
| H-ht | 0.619 |
| Dili | 0.813 |
| Roa | 0.346 |
| Fdamdd | 0.891 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.372 |
| Bcf | 0.486 |
| Igc50 | 4.478 |
| Lc50 | 5.026 |
| Lc50dm | 4.859 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.893 |
| Nr-aromatase | 0.353 |
| Nr-er | 0.377 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.647 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.047 |
| Sr-mmp | 0.455 |
| Sr-p53 | 0.395 |
| Vol | 462.296 |
| Dense | 0.941 |
| Flex | 23 |
| Nstereo | 0.391 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.551 |
| Fsp3 | 2.216 |
| Mce-18 | 0.462 |
| Natural product-likeness | 54.316 |
| Alarm nmr | -1.185 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |