| General Information | |
|---|---|
| ZINC ID | ZINC000205493793 |
| Molecular Weight (Da) | 335 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C2CCOCC2)no1 |
| Molecular Formula | C18N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.696 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 2.493 |
| Activity (Ki) in nM | 33.113 |
| Polar Surface Area (PSA) | 67.6 |
| 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 | 0.77156245 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.78 |
| Ilogp | 3.3 |
| Xlogp3 | 2.94 |
| Wlogp | 2.37 |
| Mlogp | 1.33 |
| Silicos-it log p | 2.38 |
| Consensus log p | 2.46 |
| Esol log s | -3.6 |
| Esol solubility (mg/ml) | 8.50E-02 |
| Esol solubility (mol/l) | 2.53E-04 |
| Esol class | Soluble |
| Ali log s | -4.02 |
| Ali solubility (mg/ml) | 3.19E-02 |
| Ali solubility (mol/l) | 9.51E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.81 |
| Silicos-it solubility (mg/ml) | 5.18E-02 |
| Silicos-it solubility (mol/l) | 1.55E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.26 |
| 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 | 0 |
| Synthetic accessibility | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.609 |
| Logd | 2.536 |
| Logp | 2.486 |
| F (20%) | 0.005 |
| F (30%) | 0.007 |
| Mdck | 1.38E-05 |
| Ppb | 0.732 |
| Vdss | 0.923 |
| Fu | 0.3618 |
| Cyp1a2-inh | 0.052 |
| Cyp1a2-sub | 0.195 |
| Cyp2c19-inh | 0.153 |
| Cyp2c19-sub | 0.459 |
| Cl | 5.713 |
| T12 | 0.71 |
| H-ht | 0.973 |
| Dili | 0.83 |
| Roa | 0.891 |
| Fdamdd | 0.81 |
| Skinsen | 0.133 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.938 |
| Bcf | 1.135 |
| Igc50 | 2.849 |
| Lc50 | 3.88 |
| Lc50dm | 4.578 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.031 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.231 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.313 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.101 |
| Sr-p53 | 0.017 |
| Vol | 345.666 |
| Dense | 0.97 |
| Flex | 19 |
| Nstereo | 0.211 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.901 |
| Fsp3 | 3.874 |
| Mce-18 | 0.778 |
| Natural product-likeness | 65.25 |
| Alarm nmr | -0.699 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |