| General Information | |
|---|---|
| ZINC ID | ZINC000059276912 |
| Molecular Weight (Da) | 378 |
| SMILES | CC(C)(C)c1cc(NC(=O)N2CCCN(c3ncccc3Cl)CC2)no1 |
| Molecular Formula | C18Cl1N5O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.929 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 4.539 |
| Activity (Ki) in nM | 281.838 |
| Polar Surface Area (PSA) | 74.5 |
| 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 | 0.92001164 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.08 |
| Xlogp3 | 3.44 |
| Wlogp | 2.81 |
| Mlogp | 2.27 |
| Silicos-it log p | 2.12 |
| Consensus log p | 2.74 |
| Esol log s | -4.33 |
| Esol solubility (mg/ml) | 1.76E-02 |
| Esol solubility (mol/l) | 4.64E-05 |
| Esol class | Moderately |
| Ali log s | -4.69 |
| Ali solubility (mg/ml) | 7.80E-03 |
| Ali solubility (mol/l) | 2.06E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.21 |
| Silicos-it solubility (mg/ml) | 2.32E-03 |
| Silicos-it solubility (mol/l) | 6.15E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.16 |
| 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 | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.509 |
| Logd | 3.58 |
| Logp | 3.978 |
| F (20%) | 0.014 |
| F (30%) | 0.004 |
| Mdck | 1.69E-05 |
| Ppb | 0.9416 |
| Vdss | 0.885 |
| Fu | 0.0636 |
| Cyp1a2-inh | 0.566 |
| Cyp1a2-sub | 0.875 |
| Cyp2c19-inh | 0.936 |
| Cyp2c19-sub | 0.738 |
| Cl | 3.133 |
| T12 | 0.241 |
| H-ht | 0.984 |
| Dili | 0.973 |
| Roa | 0.9 |
| Fdamdd | 0.483 |
| Skinsen | 0.481 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.89 |
| Bcf | 1.437 |
| Igc50 | 3.136 |
| Lc50 | 4.748 |
| Lc50dm | 4.215 |
| Nr-ar | 0.574 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.673 |
| Nr-aromatase | 0.081 |
| Nr-er | 0.205 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.741 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.066 |
| Sr-mmp | 0.293 |
| Sr-p53 | 0.175 |
| Vol | 366.171 |
| Dense | 1.03 |
| Flex | 20 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.827 |
| Fsp3 | 3.196 |
| Mce-18 | 0.5 |
| Natural product-likeness | 45.037 |
| Alarm nmr | -1.392 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |