| General Information | |
|---|---|
| ZINC ID | ZINC000040973182 |
| Molecular Weight (Da) | 436 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccncc4C#N)no3)ccc21 |
| Molecular Formula | C25N6O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.665 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 3.076 |
| Activity (Ki) in nM | 1.288 |
| Polar Surface Area (PSA) | 109.63 |
| 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 | 0.97976625 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.27 |
| Xlogp3 | 3.27 |
| Wlogp | 4.51 |
| Mlogp | 1.62 |
| Silicos-it log p | 4.1 |
| Consensus log p | 3.35 |
| Esol log s | -4.68 |
| Esol solubility (mg/ml) | 9.07E-03 |
| Esol solubility (mol/l) | 2.08E-05 |
| Esol class | Moderately |
| Ali log s | -5.25 |
| Ali solubility (mg/ml) | 2.47E-03 |
| Ali solubility (mol/l) | 5.67E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.84 |
| Silicos-it solubility (mg/ml) | 6.29E-07 |
| Silicos-it solubility (mol/l) | 1.44E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.64 |
| 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 | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.903 |
| Logd | 3.287 |
| Logp | 3.653 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.82E-05 |
| Ppb | 0.9825 |
| Vdss | 0.977 |
| Fu | 0.0165 |
| Cyp1a2-inh | 0.985 |
| Cyp1a2-sub | 0.297 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.06 |
| Cl | 6.674 |
| T12 | 0.215 |
| H-ht | 0.991 |
| Dili | 0.985 |
| Roa | 0.536 |
| Fdamdd | 0.964 |
| Skinsen | 0.143 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.979 |
| Bcf | 1.343 |
| Igc50 | 3.964 |
| Lc50 | 4.719 |
| Lc50dm | 4.559 |
| Nr-ar | 0.378 |
| Nr-ar-lbd | 0.798 |
| Nr-ahr | 0.987 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.302 |
| Nr-er-lbd | 0.303 |
| Nr-ppar-gamma | 0.952 |
| Sr-are | 0.949 |
| Sr-atad5 | 0.685 |
| Sr-hse | 0.585 |
| Sr-mmp | 0.912 |
| Sr-p53 | 0.921 |
| Vol | 444.824 |
| Dense | 0.981 |
| Flex | 28 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.413 |
| Fsp3 | 2.532 |
| Mce-18 | 0.16 |
| Natural product-likeness | 26 |
| Alarm nmr | -1.949 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |