| General Information | |
|---|---|
| ZINC ID | ZINC000147479585 |
| Molecular Weight (Da) | 353 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C#N)cn2)on1 |
| Molecular Formula | C18N5O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.917 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 2.096 |
| Activity (Ki) in nM | 1.202 |
| Polar Surface Area (PSA) | 112.12 |
| 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 | 0.64215087 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.39 |
| Ilogp | 2.1 |
| Xlogp3 | 1.75 |
| Wlogp | 1.8 |
| Mlogp | 0.42 |
| Silicos-it log p | 1.84 |
| Consensus log p | 1.58 |
| Esol log s | -3.12 |
| Esol solubility (mg/ml) | 0.27 |
| Esol solubility (mol/l) | 0.000765 |
| Esol class | Soluble |
| Ali log s | -3.72 |
| Ali solubility (mg/ml) | 0.0671 |
| Ali solubility (mol/l) | 0.00019 |
| Ali class | Soluble |
| Silicos-it logsw | -4.74 |
| Silicos-it solubility (mg/ml) | 0.0064 |
| Silicos-it solubility (mol/l) | 0.0000181 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.21 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.592 |
| Logd | 1.762 |
| Logp | 1.837 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.38E-05 |
| Ppb | 0.81 |
| Vdss | 0.631 |
| Fu | 0.1242 |
| Cyp1a2-inh | 0.449 |
| Cyp1a2-sub | 0.792 |
| Cyp2c19-inh | 0.398 |
| Cyp2c19-sub | 0.529 |
| Cl | 4.915 |
| T12 | 0.768 |
| H-ht | 0.98 |
| Dili | 0.98 |
| Roa | 0.718 |
| Fdamdd | 0.917 |
| Skinsen | 0.203 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.947 |
| Bcf | 0.818 |
| Igc50 | 3.053 |
| Lc50 | 3.558 |
| Lc50dm | 4.515 |
| Nr-ar | 0.273 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.06 |
| Nr-er | 0.473 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.064 |
| Sr-are | 0.772 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.134 |
| Sr-p53 | 0.495 |
| Vol | 351.841 |
| Dense | 1.004 |
| Flex | 0.2 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.884 |
| Synth | 3.955 |
| Fsp3 | 0.389 |
| Mce-18 | 64.8 |
| Natural product-likeness | -1.442 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |