| General Information | |
|---|---|
| ZINC ID | ZINC000040975564 |
| Molecular Weight (Da) | 347 |
| SMILES | CCCCCN1C(=O)/C(=NNC(=O)C(C)(C)O)c2ccc(OC)cc21 |
| Molecular Formula | C18N3O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.284 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 2.326 |
| Activity (Ki) in nM | 14.791 |
| Polar Surface Area (PSA) | 91.23 |
| 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 | 0.66500496 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.22 |
| Xlogp3 | 2.94 |
| Wlogp | 1.44 |
| Mlogp | 0.99 |
| Silicos-it log p | 2.62 |
| Consensus log p | 2.05 |
| Esol log s | -3.5 |
| Esol solubility (mg/ml) | 1.11E-01 |
| Esol solubility (mol/l) | 3.19E-04 |
| Esol class | Soluble |
| Ali log s | -4.52 |
| Ali solubility (mg/ml) | 1.05E-02 |
| Ali solubility (mol/l) | 3.03E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.55 |
| Silicos-it solubility (mg/ml) | 9.75E-03 |
| Silicos-it solubility (mol/l) | 2.81E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.33 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.004 |
| Logd | 3.025 |
| Logp | 3.491 |
| F (20%) | 0.364 |
| F (30%) | 0.892 |
| Mdck | 2.19E-05 |
| Ppb | 0.9881 |
| Vdss | 1.284 |
| Fu | 0.0203 |
| Cyp1a2-inh | 0.765 |
| Cyp1a2-sub | 0.906 |
| Cyp2c19-inh | 0.628 |
| Cyp2c19-sub | 0.885 |
| Cl | 2.53 |
| T12 | 0.27 |
| H-ht | 0.12 |
| Dili | 0.265 |
| Roa | 0.054 |
| Fdamdd | 0.541 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.639 |
| Bcf | 0.732 |
| Igc50 | 3.131 |
| Lc50 | 3.464 |
| Lc50dm | 3.616 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.962 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.362 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.692 |
| Sr-atad5 | 0.57 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.493 |
| Sr-p53 | 0.025 |
| Vol | 355.104 |
| Dense | 0.978 |
| Flex | 12 |
| Nstereo | 0.667 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.586 |
| Fsp3 | 2.998 |
| Mce-18 | 0.5 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.416 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |