| General Information | |
|---|---|
| ZINC ID | ZINC000040428684 |
| Molecular Weight (Da) | 453 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4C(C)C)no3)ccc21 |
| Molecular Formula | C28N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.275 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 5.542 |
| Activity (Ki) in nM | 676.083 |
| Polar Surface Area (PSA) | 72.95 |
| 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 | 1.03449606 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.28 |
| Xlogp3 | 5.75 |
| Wlogp | 6.37 |
| Mlogp | 3.88 |
| Silicos-it log p | 5.79 |
| Consensus log p | 5.21 |
| Esol log s | -6.26 |
| Esol solubility (mg/ml) | 2.47E-04 |
| Esol solubility (mol/l) | 5.46E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.05 |
| Ali solubility (mg/ml) | 4.03E-05 |
| Ali solubility (mol/l) | 8.91E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.93 |
| Silicos-it solubility (mg/ml) | 5.27E-08 |
| Silicos-it solubility (mol/l) | 1.16E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.98 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | -6.923 |
| Logd | 4.741 |
| Logp | 5.72 |
| F (20%) | 0.03 |
| F (30%) | 0.976 |
| Mdck | 1.14E-05 |
| Ppb | 0.9991 |
| Vdss | 2.541 |
| Fu | 0.0072 |
| Cyp1a2-inh | 0.944 |
| Cyp1a2-sub | 0.747 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.064 |
| Cl | 2.165 |
| T12 | 0.061 |
| H-ht | 0.973 |
| Dili | 0.973 |
| Roa | 0.354 |
| Fdamdd | 0.916 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.965 |
| Bcf | 2.301 |
| Igc50 | 4.712 |
| Lc50 | 5.575 |
| Lc50dm | 5.153 |
| Nr-ar | 0.303 |
| Nr-ar-lbd | 0.121 |
| Nr-ahr | 0.983 |
| Nr-aromatase | 0.67 |
| Nr-er | 0.844 |
| Nr-er-lbd | 0.245 |
| Nr-ppar-gamma | 0.593 |
| Sr-are | 0.941 |
| Sr-atad5 | 0.415 |
| Sr-hse | 0.159 |
| Sr-mmp | 0.904 |
| Sr-p53 | 0.877 |
| Vol | 479.992 |
| Dense | 0.942 |
| Flex | 27 |
| Nstereo | 0.296 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.303 |
| Fsp3 | 2.365 |
| Mce-18 | 0.25 |
| Natural product-likeness | 27 |
| Alarm nmr | -1.559 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |