| General Information | |
|---|---|
| ZINC ID | ZINC000043076124 |
| Molecular Weight (Da) | 467 |
| SMILES | O=C(c1ccc(-n2cnnn2)cc1)N(c1ccccc1)C1(C(=O)Nc2ccccc2)CCCCC1 |
| Molecular Formula | C27N6O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.874 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 4.909 |
| Activity (Ki) in nM | 1047.13 |
| Polar Surface Area (PSA) | 93.01 |
| 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 | 0.87802416 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.65 |
| Xlogp3 | 4.75 |
| Wlogp | 4.46 |
| Mlogp | 4.16 |
| Silicos-it log p | 2.71 |
| Consensus log p | 3.95 |
| Esol log s | -5.68 |
| Esol solubility (mg/ml) | 0.000967 |
| Esol solubility (mol/l) | 0.00000207 |
| Esol class | Moderately |
| Ali log s | -6.43 |
| Ali solubility (mg/ml) | 0.000172 |
| Ali solubility (mol/l) | 0.00000036 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 0.00000451 |
| Silicos-it solubility (mol/l) | 9.66E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.033 |
| Logd | 3.96 |
| Logp | 4.764 |
| F (20%) | 0.98 |
| F (30%) | 0.941 |
| Mdck | - |
| Ppb | 97.23% |
| Vdss | 0.624 |
| Fu | 1.03% |
| Cyp1a2-inh | 0.144 |
| Cyp1a2-sub | 0.262 |
| Cyp2c19-inh | 0.749 |
| Cyp2c19-sub | 0.367 |
| Cl | 1.114 |
| T12 | 0.156 |
| H-ht | 0.418 |
| Dili | 0.994 |
| Roa | 0.527 |
| Fdamdd | 0.256 |
| Skinsen | 0.279 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.132 |
| Bcf | 0.684 |
| Igc50 | 3.794 |
| Lc50 | 5.188 |
| Lc50dm | 4.713 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.027 |
| Nr-ahr | 0.573 |
| Nr-aromatase | 0.501 |
| Nr-er | 0.861 |
| Nr-er-lbd | 0.212 |
| Nr-ppar-gamma | 0.439 |
| Sr-are | 0.913 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.102 |
| Vol | 482.053 |
| Dense | 0.967 |
| Flex | 0.258 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.446 |
| Synth | 2.576 |
| Fsp3 | 0.222 |
| Mce-18 | 61.455 |
| Natural product-likeness | -1.699 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |