| General Information | |
|---|---|
| ZINC ID | ZINC000095595227 |
| Molecular Weight (Da) | 499 |
| SMILES | COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCCCC2)n1 |
| Molecular Formula | C28N6O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.358 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 37 |
| LogP | 4.307 |
| Activity (Ki) in nM | 0.8511 |
| Polar Surface Area (PSA) | 111.03 |
| 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 | 1.032 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.57 |
| Xlogp3 | 5.14 |
| Wlogp | 4.25 |
| Mlogp | 2.8 |
| Silicos-it log p | 3.63 |
| Consensus log p | 3.88 |
| Esol log s | -5.93 |
| Esol solubility (mg/ml) | 0.000587 |
| Esol solubility (mol/l) | 0.00000118 |
| Esol class | Moderately |
| Ali log s | -7.22 |
| Ali solubility (mg/ml) | 0.0000303 |
| Ali solubility (mol/l) | 6.07E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.57 |
| Silicos-it solubility (mg/ml) | 0.00000133 |
| Silicos-it solubility (mol/l) | 2.67E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.086 |
| Logd | 4.307 |
| Logp | 5.632 |
| F (20%) | 0.056 |
| F (30%) | 0.354 |
| Mdck | - |
| Ppb | 98.23% |
| Vdss | 1.551 |
| Fu | 0.79% |
| Cyp1a2-inh | 0.285 |
| Cyp1a2-sub | 0.41 |
| Cyp2c19-inh | 0.88 |
| Cyp2c19-sub | 0.123 |
| Cl | 4.028 |
| T12 | 0.024 |
| H-ht | 0.959 |
| Dili | 0.969 |
| Roa | 0.691 |
| Fdamdd | 0.499 |
| Skinsen | 0.098 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.388 |
| Bcf | 1.293 |
| Igc50 | 4.664 |
| Lc50 | 5.371 |
| Lc50dm | 5.288 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.806 |
| Nr-aromatase | 0.912 |
| Nr-er | 0.245 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.055 |
| Sr-are | 0.766 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.655 |
| Sr-p53 | 0.035 |
| Vol | 510.775 |
| Dense | 0.975 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.371 |
| Synth | 2.691 |
| Fsp3 | 0.321 |
| Mce-18 | 60.432 |
| Natural product-likeness | -1.485 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |