| General Information | |
|---|---|
| ZINC ID | ZINC000084634265 |
| Molecular Weight (Da) | 490 |
| SMILES | CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCCOCCO |
| Molecular Formula | C27N3O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.817 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 35 |
| LogP | 3.885 |
| Activity (Ki) in nM | 0.603 |
| Polar Surface Area (PSA) | 109.66 |
| 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 | 0.485 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 4.24 |
| Xlogp3 | 3.74 |
| Wlogp | 2.72 |
| Mlogp | 1.88 |
| Silicos-it log p | 4.17 |
| Consensus log p | 3.35 |
| Esol log s | -4.57 |
| Esol solubility (mg/ml) | 0.0133 |
| Esol solubility (mol/l) | 0.0000271 |
| Esol class | Moderately |
| Ali log s | -5.74 |
| Ali solubility (mg/ml) | 0.000901 |
| Ali solubility (mol/l) | 0.00000184 |
| Ali class | Moderately |
| Silicos-it logsw | -6.06 |
| Silicos-it solubility (mg/ml) | 0.000429 |
| Silicos-it solubility (mol/l) | 0.00000087 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.63 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| 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 | 4.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.071 |
| Logd | 3.383 |
| Logp | 3.635 |
| F (20%) | 0.968 |
| F (30%) | 0.986 |
| Mdck | 2.52E-05 |
| Ppb | 0.9066 |
| Vdss | 0.603 |
| Fu | 0.0268 |
| Cyp1a2-inh | 0.087 |
| Cyp1a2-sub | 0.13 |
| Cyp2c19-inh | 0.717 |
| Cyp2c19-sub | 0.347 |
| Cl | 3.875 |
| T12 | 0.354 |
| H-ht | 0.833 |
| Dili | 0.452 |
| Roa | 0.556 |
| Fdamdd | 0.708 |
| Skinsen | 0.272 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.098 |
| Bcf | 0.778 |
| Igc50 | 4.208 |
| Lc50 | 3.758 |
| Lc50dm | 3.844 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.165 |
| Nr-aromatase | 0.59 |
| Nr-er | 0.305 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.167 |
| Sr-are | 0.632 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.202 |
| Sr-mmp | 0.421 |
| Sr-p53 | 0.403 |
| Vol | 513.638 |
| Dense | 0.953 |
| Flex | 0.545 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.438 |
| Synth | 2.85 |
| Fsp3 | 0.741 |
| Mce-18 | 50.213 |
| Natural product-likeness | -1.008 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |