| General Information | |
|---|---|
| ZINC ID | ZINC000028900214 |
| Molecular Weight (Da) | 345 |
| SMILES | Cc1ccc(-c2ncc(C(=O)NC(C)C)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C22N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.627 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.758 |
| Activity (Ki) in nM | 660.693 |
| Polar Surface Area (PSA) | 54.88 |
| 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 | 1.01254034 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.89 |
| Xlogp3 | 4.42 |
| Wlogp | 4.57 |
| Mlogp | 2.54 |
| Silicos-it log p | 5.21 |
| Consensus log p | 4.13 |
| Esol log s | -4.95 |
| Esol solubility (mg/ml) | 0.00389 |
| Esol solubility (mol/l) | 0.0000113 |
| Esol class | Moderately |
| Ali log s | -5.29 |
| Ali solubility (mg/ml) | 0.00177 |
| Ali solubility (mol/l) | 0.00000512 |
| Ali class | Moderately |
| Silicos-it logsw | -8.25 |
| Silicos-it solubility (mg/ml) | 0.00000195 |
| Silicos-it solubility (mol/l) | 5.65E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| 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 | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.311 |
| Logd | 4.311 |
| Logp | 4.669 |
| F (20%) | 0.006 |
| F (30%) | 0.412 |
| Mdck | - |
| Ppb | 98.53% |
| Vdss | 1.798 |
| Fu | 1.14% |
| Cyp1a2-inh | 0.345 |
| Cyp1a2-sub | 0.77 |
| Cyp2c19-inh | 0.603 |
| Cyp2c19-sub | 0.163 |
| Cl | 5.598 |
| T12 | 0.073 |
| H-ht | 0.564 |
| Dili | 0.98 |
| Roa | 0.174 |
| Fdamdd | 0.063 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.042 |
| Respiratory | 0.248 |
| Bcf | 2.11 |
| Igc50 | 4.231 |
| Lc50 | 5.016 |
| Lc50dm | 5.491 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.453 |
| Nr-aromatase | 0.741 |
| Nr-er | 0.658 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.585 |
| Sr-are | 0.644 |
| Sr-atad5 | 0.449 |
| Sr-hse | 0.342 |
| Sr-mmp | 0.346 |
| Sr-p53 | 0.858 |
| Vol | 378.815 |
| Dense | 0.911 |
| Flex | 0.263 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.754 |
| Synth | 2.038 |
| Fsp3 | 0.227 |
| Mce-18 | 18 |
| Natural product-likeness | -0.952 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |