| General Information | |
|---|---|
| ZINC ID | ZINC000045315752 |
| Molecular Weight (Da) | 339 |
| SMILES | CC(=O)CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 |
| Molecular Formula | C22N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.462 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 3.983 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 39.07 |
| 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 | 0.88128876 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.7 |
| Xlogp3 | 4.11 |
| Wlogp | 5.27 |
| Mlogp | 3.22 |
| Silicos-it log p | 5.44 |
| Consensus log p | 4.35 |
| Esol log s | -4.34 |
| Esol solubility (mg/ml) | 0.0156 |
| Esol solubility (mol/l) | 0.0000459 |
| Esol class | Moderately |
| Ali log s | -4.64 |
| Ali solubility (mg/ml) | 0.00784 |
| Ali solubility (mol/l) | 0.0000231 |
| Ali class | Moderately |
| Silicos-it logsw | -6.46 |
| Silicos-it solubility (mg/ml) | 0.000119 |
| Silicos-it solubility (mol/l) | 0.00000035 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.45 |
| 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 | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.817 |
| Logd | 3.934 |
| Logp | 4.527 |
| F (20%) | 0.553 |
| F (30%) | 0.969 |
| Mdck | 1.42E-05 |
| Ppb | 0.9272 |
| Vdss | 0.992 |
| Fu | 0.0715 |
| Cyp1a2-inh | 0.134 |
| Cyp1a2-sub | 0.892 |
| Cyp2c19-inh | 0.784 |
| Cyp2c19-sub | 0.824 |
| Cl | 2.381 |
| T12 | 0.065 |
| H-ht | 0.237 |
| Dili | 0.585 |
| Roa | 0.165 |
| Fdamdd | 0.814 |
| Skinsen | 0.087 |
| Ec | 0.004 |
| Ei | 0.313 |
| Respiratory | 0.924 |
| Bcf | 1.574 |
| Igc50 | 4.692 |
| Lc50 | 5.872 |
| Lc50dm | 5.927 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.191 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.459 |
| Nr-er-lbd | 0.087 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.4 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.286 |
| Sr-mmp | 0.493 |
| Sr-p53 | 0.006 |
| Vol | 376.157 |
| Dense | 0.902 |
| Flex | 0.467 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.509 |
| Synth | 2.508 |
| Fsp3 | 0.545 |
| Mce-18 | 47.882 |
| Natural product-likeness | -0.365 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |