| General Information | |
|---|---|
| ZINC ID | ZINC000038724118 |
| Molecular Weight (Da) | 388 |
| SMILES | CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC1CCOCC1 |
| Molecular Formula | C21Cl1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.466 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.257 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 63.25 |
| 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 | 0.93044376 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.42 |
| Xlogp3 | 4.36 |
| Wlogp | 4.76 |
| Mlogp | 3.15 |
| Silicos-it log p | 4.44 |
| Consensus log p | 4.03 |
| Esol log s | -4.86 |
| Esol solubility (mg/ml) | 5.37E-03 |
| Esol solubility (mol/l) | 1.38E-05 |
| Esol class | Moderately |
| Ali log s | -5.4 |
| Ali solubility (mg/ml) | 1.53E-03 |
| Ali solubility (mol/l) | 3.95E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.27 |
| Silicos-it solubility (mg/ml) | 2.09E-05 |
| Silicos-it solubility (mol/l) | 5.40E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.57 |
| 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 | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.064 |
| Logd | 4.105 |
| Logp | 4.297 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | 2.13E-05 |
| Ppb | 0.9803 |
| Vdss | 0.832 |
| Fu | 0.0249 |
| Cyp1a2-inh | 0.751 |
| Cyp1a2-sub | 0.506 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.12 |
| Cl | 4.397 |
| T12 | 0.158 |
| H-ht | 0.797 |
| Dili | 0.698 |
| Roa | 0.843 |
| Fdamdd | 0.895 |
| Skinsen | 0.218 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.148 |
| Bcf | 1.871 |
| Igc50 | 4.573 |
| Lc50 | 5.262 |
| Lc50dm | 6.147 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.937 |
| Nr-aromatase | 0.961 |
| Nr-er | 0.155 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.322 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.764 |
| Sr-mmp | 0.798 |
| Sr-p53 | 0.046 |
| Vol | 393.429 |
| Dense | 0.984 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.808 |
| Fsp3 | 2.933 |
| Mce-18 | 0.429 |
| Natural product-likeness | 39.667 |
| Alarm nmr | -1.098 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |