| General Information | |
|---|---|
| ZINC ID | ZINC000059280990 |
| Molecular Weight (Da) | 386 |
| SMILES | CC(C)(C)c1ccc2oc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1 |
| Molecular Formula | C21N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.634 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 3.633 |
| Activity (Ki) in nM | 6.026 |
| Polar Surface Area (PSA) | 62.05 |
| 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 | 0.76234072 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.76 |
| Xlogp3 | 3.16 |
| Wlogp | 1.95 |
| Mlogp | 2.35 |
| Silicos-it log p | 2.19 |
| Consensus log p | 2.68 |
| Esol log s | -4.2 |
| Esol solubility (mg/ml) | 2.43E-02 |
| Esol solubility (mol/l) | 6.30E-05 |
| Esol class | Moderately |
| Ali log s | -4.13 |
| Ali solubility (mg/ml) | 2.84E-02 |
| Ali solubility (mol/l) | 7.36E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.25 |
| Silicos-it solubility (mg/ml) | 2.16E-02 |
| Silicos-it solubility (mol/l) | 5.58E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.41 |
| 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 | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.737 |
| Logd | 3.284 |
| Logp | 4.192 |
| F (20%) | 0.121 |
| F (30%) | 0.109 |
| Mdck | 1.02E-05 |
| Ppb | 0.9401 |
| Vdss | 1.114 |
| Fu | 0.0504 |
| Cyp1a2-inh | 0.466 |
| Cyp1a2-sub | 0.485 |
| Cyp2c19-inh | 0.796 |
| Cyp2c19-sub | 0.578 |
| Cl | 4.911 |
| T12 | 0.517 |
| H-ht | 0.773 |
| Dili | 0.817 |
| Roa | 0.87 |
| Fdamdd | 0.148 |
| Skinsen | 0.608 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.032 |
| Bcf | 1.097 |
| Igc50 | 2.315 |
| Lc50 | 4.002 |
| Lc50dm | 3.852 |
| Nr-ar | 0.208 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.263 |
| Nr-aromatase | 0.531 |
| Nr-er | 0.538 |
| Nr-er-lbd | 0.043 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.893 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.278 |
| Sr-mmp | 0.445 |
| Sr-p53 | 0.413 |
| Vol | 394.722 |
| Dense | 0.978 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.754 |
| Fsp3 | 2.515 |
| Mce-18 | 0.619 |
| Natural product-likeness | 58.176 |
| Alarm nmr | -1.639 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |