| General Information | |
|---|---|
| ZINC ID | ZINC000028648867 |
| Molecular Weight (Da) | 387 |
| SMILES | Cc1ccc(-c2ncc(C(=O)NN3CCCCC3)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C24N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.196 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.064 |
| Activity (Ki) in nM | 6.0256 |
| Polar Surface Area (PSA) | 58.12 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.915 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.29 |
| Xlogp3 | 4.52 |
| Wlogp | 4.18 |
| Mlogp | 2.95 |
| Silicos-it log p | 4.64 |
| Consensus log p | 3.92 |
| Esol log s | -5.21 |
| Esol solubility (mg/ml) | 0.00237 |
| Esol solubility (mol/l) | 0.00000612 |
| Esol class | Moderately |
| Ali log s | -5.46 |
| Ali solubility (mg/ml) | 0.00133 |
| Ali solubility (mol/l) | 0.00000345 |
| Ali class | Moderately |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.00000294 |
| Silicos-it solubility (mol/l) | 7.60E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.45 |
| 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 | 2 |
| Synthetic accessibility | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.874 |
| Logd | 4.109 |
| Logp | 4.403 |
| F (20%) | 0.017 |
| F (30%) | 0.052 |
| Mdck | - |
| Ppb | 97.98% |
| Vdss | 2.268 |
| Fu | 1.59% |
| Cyp1a2-inh | 0.133 |
| Cyp1a2-sub | 0.915 |
| Cyp2c19-inh | 0.64 |
| Cyp2c19-sub | 0.421 |
| Cl | 8.413 |
| T12 | 0.046 |
| H-ht | 0.952 |
| Dili | 0.981 |
| Roa | 0.671 |
| Fdamdd | 0.28 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.905 |
| Bcf | 1.581 |
| Igc50 | 4.402 |
| Lc50 | 5.317 |
| Lc50dm | 5.459 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.742 |
| Nr-aromatase | 0.906 |
| Nr-er | 0.725 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.888 |
| Sr-are | 0.848 |
| Sr-atad5 | 0.793 |
| Sr-hse | 0.757 |
| Sr-mmp | 0.747 |
| Sr-p53 | 0.916 |
| Vol | 415.847 |
| Dense | 0.929 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.714 |
| Synth | 2.305 |
| Fsp3 | 0.292 |
| Mce-18 | 48.774 |
| Natural product-likeness | -0.931 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |