| General Information | |
|---|---|
| ZINC ID | ZINC000059285902 |
| Molecular Weight (Da) | 368 |
| SMILES | CC(C)(C)c1cc(NC(=O)N2CCCN(c3ccc(C#N)cn3)CC2)no1 |
| Molecular Formula | C19N6O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.862 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 3.754 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 98.29 |
| 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 | 0.77244913 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 2.08 |
| Xlogp3 | 2.53 |
| Wlogp | 2.03 |
| Mlogp | 1.13 |
| Silicos-it log p | 1.51 |
| Consensus log p | 1.86 |
| Esol log s | -3.69 |
| Esol solubility (mg/ml) | 7.53E-02 |
| Esol solubility (mol/l) | 2.04E-04 |
| Esol class | Soluble |
| Ali log s | -4.24 |
| Ali solubility (mg/ml) | 2.12E-02 |
| Ali solubility (mol/l) | 5.75E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.69 |
| Silicos-it solubility (mg/ml) | 7.54E-03 |
| Silicos-it solubility (mol/l) | 2.05E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.75 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.496 |
| Logd | 2.982 |
| Logp | 3.373 |
| F (20%) | 0.018 |
| F (30%) | 0.004 |
| Mdck | 1.44E-05 |
| Ppb | 0.8856 |
| Vdss | 0.761 |
| Fu | 0.0853 |
| Cyp1a2-inh | 0.754 |
| Cyp1a2-sub | 0.834 |
| Cyp2c19-inh | 0.801 |
| Cyp2c19-sub | 0.513 |
| Cl | 5.181 |
| T12 | 0.568 |
| H-ht | 0.99 |
| Dili | 0.967 |
| Roa | 0.909 |
| Fdamdd | 0.588 |
| Skinsen | 0.583 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.868 |
| Bcf | 0.937 |
| Igc50 | 2.637 |
| Lc50 | 3.939 |
| Lc50dm | 4.062 |
| Nr-ar | 0.616 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.684 |
| Nr-aromatase | 0.155 |
| Nr-er | 0.261 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.084 |
| Sr-are | 0.64 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.172 |
| Sr-p53 | 0.379 |
| Vol | 373.98 |
| Dense | 0.985 |
| Flex | 21 |
| Nstereo | 0.19 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.833 |
| Fsp3 | 3.269 |
| Mce-18 | 0.474 |
| Natural product-likeness | 44.786 |
| Alarm nmr | -1.828 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |